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| Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50586152 (CHEMBL5079059) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet  | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | n/a | 0.0680 | n/a | n/a | n/a | n/a |
TBA | Assay Description Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay | Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00626 BindingDB Entry DOI: 10.7270/Q2NS0ZTS | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50439587 (CHEMBL2418879) Show SMILES [H][C@@]12CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3)C(=O)N1)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C152H245N47O43S4/c1-20-77(14)118(146(238)188-97(52-75(10)11)138(230)197-119(81(18)201)147(239)180-93(121(156)213)48-71(2)3)195-115(208)63-167-123(215)79(16)172-124(216)80(17)173-131(223)100(56-85-60-162-70-170-85)186-136(228)101(57-112(155)205)174-114(207)62-166-122(214)78(15)171-113(206)61-168-125(217)99(55-84-59-161-69-169-84)185-134(226)96(51-74(8)9)183-132(224)94(49-72(4)5)182-129(221)91(39-41-116(209)210)179-135(227)98(54-83-34-36-86(203)37-35-83)184-133(225)95(50-73(6)7)181-127(219)89(30-24-45-165-152(159)160)177-140(232)105-65-243-244-66-106-141(233)176-88(29-23-44-164-151(157)158)126(218)178-90(38-40-111(154)204)128(220)175-87(28-21-22-42-153)130(222)196-120(82(19)202)148(240)194-108(142(234)190-104(64-200)139(231)192-105)68-246-245-67-107(143(235)193-106)191-137(229)102(58-117(211)212)187-144(236)109-32-27-47-199(109)150(242)103(53-76(12)13)189-145(237)110-33-26-46-198(110)149(241)92-31-25-43-163-92/h34-37,59-60,69-82,87-110,118-120,163,200-203H,20-33,38-58,61-68,153H2,1-19H3,(H2,154,204)(H2,155,205)(H2,156,213)(H,161,169)(H,162,170)(H,166,214)(H,167,215)(H,168,217)(H,171,206)(H,172,216)(H,173,223)(H,174,207)(H,175,220)(H,176,233)(H,177,232)(H,178,218)(H,179,227)(H,180,239)(H,181,219)(H,182,221)(H,183,224)(H,184,225)(H,185,226)(H,186,228)(H,187,236)(H,188,238)(H,189,237)(H,190,234)(H,191,229)(H,192,231)(H,193,235)(H,194,240)(H,195,208)(H,196,222)(H,197,230)(H,209,210)(H,211,212)(H4,157,158,164)(H4,159,160,165)/t77-,78-,79-,80-,81+,82+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 0.130 | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Agonist activity at OX1 receptor (unknown origin) expressed in RD-HGA16 cells assessed as calcium mobilization by fluorescence assay | J Med Chem 56: 6901-16 (2013) Article DOI: 10.1021/jm400720h BindingDB Entry DOI: 10.7270/Q22Z16Z9 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50439587 (CHEMBL2418879) Show SMILES [H][C@@]12CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3)C(=O)N1)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C152H245N47O43S4/c1-20-77(14)118(146(238)188-97(52-75(10)11)138(230)197-119(81(18)201)147(239)180-93(121(156)213)48-71(2)3)195-115(208)63-167-123(215)79(16)172-124(216)80(17)173-131(223)100(56-85-60-162-70-170-85)186-136(228)101(57-112(155)205)174-114(207)62-166-122(214)78(15)171-113(206)61-168-125(217)99(55-84-59-161-69-169-84)185-134(226)96(51-74(8)9)183-132(224)94(49-72(4)5)182-129(221)91(39-41-116(209)210)179-135(227)98(54-83-34-36-86(203)37-35-83)184-133(225)95(50-73(6)7)181-127(219)89(30-24-45-165-152(159)160)177-140(232)105-65-243-244-66-106-141(233)176-88(29-23-44-164-151(157)158)126(218)178-90(38-40-111(154)204)128(220)175-87(28-21-22-42-153)130(222)196-120(82(19)202)148(240)194-108(142(234)190-104(64-200)139(231)192-105)68-246-245-67-107(143(235)193-106)191-137(229)102(58-117(211)212)187-144(236)109-32-27-47-199(109)150(242)103(53-76(12)13)189-145(237)110-33-26-46-198(110)149(241)92-31-25-43-163-92/h34-37,59-60,69-82,87-110,118-120,163,200-203H,20-33,38-58,61-68,153H2,1-19H3,(H2,154,204)(H2,155,205)(H2,156,213)(H,161,169)(H,162,170)(H,166,214)(H,167,215)(H,168,217)(H,171,206)(H,172,216)(H,173,223)(H,174,207)(H,175,220)(H,176,233)(H,177,232)(H,178,218)(H,179,227)(H,180,239)(H,181,219)(H,182,221)(H,183,224)(H,184,225)(H,185,226)(H,186,228)(H,187,236)(H,188,238)(H,189,237)(H,190,234)(H,191,229)(H,192,231)(H,193,235)(H,194,240)(H,195,208)(H,196,222)(H,197,230)(H,209,210)(H,211,212)(H4,157,158,164)(H4,159,160,165)/t77-,78-,79-,80-,81+,82+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,118-,119-,120-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 0.220 | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay | ACS Med Chem Lett 4: 1224-1227 (2013) Article DOI: 10.1021/ml400333a BindingDB Entry DOI: 10.7270/Q2VD70ZQ | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121795 (CHEMBL436915 | [Gly17]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:78.78,68.68,123.123,56.56,41.41,103.103,2.2,8.12,185.187,20.20,87.87,wD:131.131,155.155,191.193,114.114,46.45,36.36,146.146,4.4,95.95,16.16,26.27,170.172,177.180,(18.08,-21.19,;18.08,-22.73,;16.75,-23.5,;15.41,-22.73,;16.75,-25.04,;18.08,-25.81,;19.41,-25.04,;19.41,-23.5,;20.75,-25.81,;20.75,-27.35,;19.41,-28.12,;19.41,-29.66,;18.08,-27.35,;22.08,-25.04,;23.42,-25.81,;23.42,-27.35,;24.76,-25.04,;26.09,-25.81,;27.42,-25.04,;27.42,-23.5,;28.76,-25.81,;30.09,-25.04,;28.76,-27.35,;27.42,-28.12,;27.43,-29.66,;26.11,-30.44,;24.76,-23.5,;26.09,-22.73,;23.42,-22.73,;15.41,-25.81,;15.41,-27.35,;14.09,-25.05,;12.76,-25.82,;11.42,-25.05,;11.42,-23.51,;10.08,-25.82,;8.75,-25.05,;8.75,-23.51,;7.41,-25.82,;7.41,-27.36,;6.08,-25.05,;4.75,-25.82,;4.75,-27.36,;3.41,-25.05,;3.41,-23.51,;2.08,-25.82,;.75,-25.05,;.75,-23.51,;-.59,-22.74,;-1.82,-23.68,;-3.08,-22.8,;-2.65,-21.33,;-1.11,-21.29,;-.59,-25.82,;-.59,-27.36,;-1.93,-25.05,;-3.26,-25.82,;-3.26,-27.36,;-4.6,-28.13,;-5.93,-27.36,;-4.6,-29.67,;-4.6,-25.05,;-4.6,-23.51,;-5.93,-25.82,;-7.25,-25.06,;-7.25,-23.52,;-5.92,-22.75,;-8.59,-22.75,;-8.56,-21.23,;-9.85,-20.43,;-9.81,-18.89,;-7.19,-20.49,;-5.88,-21.29,;-7.16,-18.95,;-5.83,-18.18,;-4.49,-18.95,;-4.49,-20.49,;-3.15,-18.18,;-3.17,-16.64,;-4.51,-15.88,;-4.52,-14.34,;-5.85,-13.58,;-7.16,-14.36,;-5.86,-12.03,;-1.82,-15.87,;-1.84,-14.33,;-.49,-16.63,;.84,-15.86,;.84,-14.32,;2.18,-13.55,;2.18,-12.01,;3.51,-14.32,;2.18,-16.63,;2.18,-18.17,;3.51,-15.86,;4.84,-16.63,;4.84,-18.17,;6.18,-18.94,;6.18,-20.48,;7.51,-18.17,;6.18,-15.86,;6.18,-14.32,;7.52,-16.63,;8.85,-15.86,;8.85,-14.32,;10.19,-13.55,;10.19,-12.01,;11.53,-11.26,;12.86,-12.03,;14.19,-11.26,;12.86,-13.57,;10.19,-16.63,;10.19,-18.17,;11.51,-15.85,;12.84,-16.62,;12.84,-18.16,;14.18,-18.93,;14.18,-20.47,;15.51,-21.24,;12.84,-21.24,;14.18,-15.85,;14.18,-14.31,;15.52,-16.62,;16.85,-15.85,;16.85,-14.31,;18.19,-13.54,;18.19,-12,;19.52,-14.31,;18.19,-16.62,;18.19,-18.16,;19.52,-15.85,;20.85,-16.62,;20.85,-18.16,;22.19,-18.93,;22.19,-20.47,;23.53,-21.24,;24.86,-20.47,;26.19,-21.24,;24.86,-18.94,;22.19,-15.85,;22.19,-14.31,;23.52,-16.62,;24.86,-15.87,;24.86,-14.32,;23.53,-13.55,;26.19,-13.56,;26.2,-12.02,;27.54,-11.26,;27.55,-9.71,;28.89,-8.95,;28.9,-7.42,;30.22,-9.74,;24.87,-11.23,;23.53,-11.99,;24.88,-9.69,;23.55,-8.92,;23.57,-7.4,;24.91,-6.63,;24.91,-5.09,;26.24,-7.4,;22.21,-9.69,;22.21,-11.23,;20.88,-8.92,;19.55,-9.69,;18.22,-8.92,;16.89,-9.7,;18.22,-7.38,;19.47,-6.47,;18.99,-5.01,;17.45,-5.01,;16.97,-6.47,;15.64,-7.26,;15.66,-8.8,;14.3,-6.51,;13.82,-5.05,;12.28,-5.05,;11.81,-6.51,;13.05,-7.42,;13.05,-8.96,;14.39,-9.73,;11.71,-9.74,;10.38,-8.97,;9.04,-9.74,;9.04,-11.28,;7.71,-8.97,;6.38,-9.74,;6.38,-11.28,;5.04,-12.05,;5.04,-8.97,;5.04,-7.43,;3.71,-9.74,;2.38,-8.97,;2.38,-7.43,;1.04,-6.66,;1.04,-5.12,;-.27,-4.35,;-1.61,-5.12,;-2.94,-4.35,;-1.61,-6.65,;1.04,-9.74,;-.29,-8.97,;1.04,-11.28,)| Show InChI InChI=1S/C122H210N44O35S/c1-17-63(12)96(163-114(196)79(45-62(10)11)162-118(200)97(66(15)169)164-101(183)68(123)34-40-202-16)117(199)143-49-90(174)146-64(13)99(181)147-65(14)100(182)156-80(46-67-48-135-57-145-67)113(195)161-81(47-89(127)173)104(186)140-52-93(177)150-82(55-167)105(187)141-51-92(176)149-73(29-32-87(125)171)108(190)158-78(44-61(8)9)112(194)160-77(43-60(6)7)111(193)154-71(25-20-37-138-122(133)134)106(188)155-74(30-33-88(126)172)109(191)159-76(42-59(4)5)110(192)153-70(24-19-36-137-121(131)132)102(184)139-50-91(175)148-72(28-31-86(124)170)107(189)157-75(41-58(2)3)103(185)144-54-95(179)165-38-22-27-85(165)119(201)166-39-21-26-84(166)116(198)142-53-94(178)151-83(56-168)115(197)152-69(98(128)180)23-18-35-136-120(129)130/h48,57-66,68-85,96-97,167-169H,17-47,49-56,123H2,1-16H3,(H2,124,170)(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,180)(H,135,145)(H,139,184)(H,140,186)(H,141,187)(H,142,198)(H,143,199)(H,144,185)(H,146,174)(H,147,181)(H,148,175)(H,149,176)(H,150,177)(H,151,178)(H,152,197)(H,153,192)(H,154,193)(H,155,188)(H,156,182)(H,157,189)(H,158,190)(H,159,191)(H,160,194)(H,161,195)(H,162,200)(H,163,196)(H,164,183)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)/t63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.410 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121792 (CHEMBL439541 | [D-Ala19]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:80.80,75.76,69.69,125.125,56.56,41.41,105.105,2.2,8.12,187.189,20.20,89.89,wD:133.133,157.157,193.195,116.116,46.45,36.36,148.148,4.4,97.97,16.16,26.27,172.174,179.182,64.65,(16.59,-13.85,;16.59,-15.39,;15.25,-16.16,;13.92,-15.39,;15.25,-17.7,;16.59,-18.47,;17.92,-17.7,;17.92,-16.16,;19.26,-18.47,;19.26,-20.01,;17.92,-20.78,;17.92,-22.32,;16.59,-20.01,;20.59,-17.7,;21.92,-18.47,;21.92,-20.01,;23.26,-17.7,;24.59,-18.47,;25.92,-17.7,;25.92,-16.16,;27.27,-18.47,;28.6,-17.7,;27.27,-20.01,;25.92,-20.78,;25.93,-22.32,;24.61,-23.1,;23.26,-16.16,;24.59,-15.39,;21.92,-15.39,;13.92,-18.47,;13.92,-20.01,;12.59,-17.71,;11.26,-18.48,;9.92,-17.71,;9.92,-16.17,;8.59,-18.48,;7.26,-17.71,;7.26,-16.17,;5.92,-18.48,;5.92,-20.02,;4.59,-17.71,;3.25,-18.48,;3.25,-20.02,;1.92,-17.71,;1.92,-16.17,;.58,-18.48,;-.75,-17.71,;-.75,-16.17,;-2.09,-15.4,;-3.31,-16.34,;-4.58,-15.47,;-4.14,-13.99,;-2.6,-13.95,;-2.09,-18.48,;-2.09,-20.02,;-3.42,-17.71,;-4.75,-18.48,;-4.75,-20.02,;-6.09,-20.79,;-7.42,-20.02,;-6.09,-22.33,;-6.09,-17.71,;-6.09,-16.17,;-7.42,-18.48,;-8.75,-17.73,;-10.08,-18.5,;-8.75,-16.18,;-7.41,-15.41,;-10.08,-15.41,;-10.05,-13.9,;-11.34,-13.09,;-11.3,-11.55,;-8.69,-13.15,;-7.38,-13.96,;-8.65,-11.61,;-7.32,-10.84,;-7.32,-9.3,;-5.98,-11.61,;-5.98,-13.15,;-4.65,-10.84,;-4.66,-9.3,;-6,-8.54,;-6.01,-7,;-7.34,-6.24,;-8.66,-7.03,;-7.35,-4.7,;-3.32,-8.53,;-3.34,-6.99,;-1.98,-9.29,;-.65,-8.52,;-.65,-6.98,;.69,-6.21,;.69,-4.67,;2.02,-6.98,;.69,-9.29,;.69,-10.83,;2.02,-8.52,;3.35,-9.29,;3.35,-10.83,;4.69,-11.6,;4.69,-13.14,;6.02,-10.83,;4.69,-8.52,;4.69,-6.98,;6.02,-9.29,;7.35,-8.52,;7.35,-6.98,;8.69,-6.21,;8.69,-4.67,;10.03,-3.92,;11.37,-4.69,;12.7,-3.92,;11.37,-6.23,;8.69,-9.29,;8.69,-10.83,;10.02,-8.51,;11.35,-9.28,;11.35,-10.82,;12.69,-11.59,;12.69,-13.13,;14.02,-13.9,;11.35,-13.9,;12.69,-8.51,;12.69,-6.97,;14.02,-9.29,;15.35,-8.52,;15.35,-6.98,;16.69,-6.21,;16.69,-4.67,;18.02,-6.98,;16.69,-9.29,;16.69,-10.83,;18.02,-8.51,;19.36,-9.28,;19.36,-10.82,;20.69,-11.59,;20.69,-13.13,;22.03,-13.9,;23.37,-13.14,;24.7,-13.91,;23.37,-11.6,;20.69,-8.51,;20.69,-6.97,;22.03,-9.29,;23.37,-8.53,;23.37,-6.99,;22.03,-6.22,;24.69,-6.22,;24.71,-4.68,;26.05,-3.92,;26.06,-2.38,;27.4,-1.62,;27.41,-.08,;28.73,-2.4,;23.38,-3.9,;22.04,-4.66,;23.39,-2.36,;22.06,-1.59,;22.07,-.06,;23.41,.71,;23.41,2.25,;24.74,-.06,;20.72,-2.36,;20.72,-3.9,;19.39,-1.58,;18.06,-2.35,;16.73,-1.59,;15.4,-2.36,;16.72,-.05,;17.97,.87,;17.49,2.33,;15.95,2.33,;15.48,.87,;14.15,.08,;14.17,-1.46,;12.81,.83,;12.33,2.29,;10.79,2.29,;10.31,.83,;11.56,-.08,;11.56,-1.62,;12.89,-2.39,;10.22,-2.4,;8.89,-1.63,;7.55,-2.4,;7.55,-3.94,;6.21,-1.63,;4.88,-2.4,;4.88,-3.94,;3.54,-4.71,;3.54,-1.63,;3.54,-.09,;2.22,-2.4,;.89,-1.63,;.89,-.09,;-.45,.68,;-.45,2.22,;-1.77,2.99,;-3.1,2.22,;-4.44,2.99,;-3.11,.68,;-.45,-2.4,;-1.78,-1.63,;-.45,-3.94,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)163-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)101(183)157-82(48-69-50-137-57-145-69)114(196)162-83(49-91(129)175)110(192)148-67(16)102(184)164-85(56-170)116(198)149-66(15)100(182)153-75(31-34-89(127)173)108(190)160-80(46-61(8)9)113(195)161-79(45-60(6)7)112(194)155-73(27-22-39-140-124(135)136)106(188)156-76(32-35-90(128)174)109(191)159-78(44-59(4)5)111(193)154-72(26-21-38-139-123(133)134)104(186)141-52-93(177)150-74(30-33-88(126)172)107(189)158-77(43-58(2)3)105(187)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-84(55-169)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,186)(H,142,200)(H,143,201)(H,144,187)(H,146,176)(H,147,181)(H,148,192)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,195)(H,162,196)(H,163,202)(H,164,184)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67+,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.520 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121773 (CHEMBL386549 | [D-Asn20]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,41.41,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,56.56,156.156,46.45,192.194,115.115,36.36,147.147,4.4,16.16,26.27,96.96,171.173,178.181,(17.54,-16.71,;17.54,-18.25,;16.21,-19.02,;14.87,-18.25,;16.21,-20.56,;17.54,-21.33,;18.87,-20.56,;18.87,-19.02,;20.21,-21.33,;20.21,-22.87,;18.87,-23.64,;18.87,-25.18,;17.54,-22.87,;21.54,-20.56,;22.87,-21.33,;22.87,-22.87,;24.21,-20.56,;25.54,-21.33,;26.88,-20.56,;26.88,-19.02,;28.22,-21.33,;29.55,-20.56,;28.22,-22.87,;26.88,-23.64,;26.89,-25.18,;25.56,-25.96,;24.21,-19.02,;25.54,-18.25,;22.87,-18.25,;14.87,-21.33,;14.87,-22.87,;13.54,-20.57,;12.21,-21.34,;10.87,-20.57,;10.87,-19.03,;9.54,-21.34,;8.21,-20.57,;8.21,-19.03,;6.87,-21.34,;6.87,-22.88,;5.54,-20.57,;4.21,-21.34,;4.21,-22.88,;2.87,-20.57,;2.87,-19.03,;1.53,-21.34,;.2,-20.57,;.2,-19.03,;-1.14,-18.26,;-2.36,-19.2,;-3.63,-18.33,;-3.19,-16.85,;-1.65,-16.81,;-1.14,-21.34,;-1.14,-22.88,;-2.47,-20.57,;-3.8,-21.34,;-3.8,-22.88,;-5.14,-23.65,;-6.47,-22.88,;-5.14,-25.19,;-5.14,-20.57,;-5.14,-19.03,;-6.47,-21.34,;-7.8,-20.59,;-7.8,-19.04,;-6.46,-18.27,;-9.13,-18.27,;-9.1,-16.76,;-10.39,-15.95,;-10.35,-14.41,;-7.74,-16.01,;-6.43,-16.82,;-7.7,-14.48,;-6.37,-13.71,;-6.37,-12.17,;-5.03,-14.48,;-5.03,-16.02,;-3.7,-13.7,;-3.71,-12.17,;-5.05,-11.41,;-5.06,-9.86,;-6.39,-9.1,;-7.71,-9.89,;-6.4,-7.56,;-2.37,-11.39,;-2.39,-9.85,;-1.03,-12.16,;.3,-11.39,;.3,-9.85,;1.64,-9.08,;1.64,-7.54,;2.97,-9.85,;1.64,-12.16,;1.64,-13.7,;2.97,-11.39,;4.3,-12.16,;4.3,-13.7,;5.64,-14.47,;5.64,-16,;6.97,-13.7,;5.64,-11.39,;5.64,-9.85,;6.97,-12.16,;8.3,-11.39,;8.3,-9.85,;9.64,-9.08,;9.64,-7.54,;10.98,-6.78,;12.32,-7.55,;13.65,-6.78,;12.32,-9.09,;9.64,-12.16,;9.64,-13.7,;10.97,-11.38,;12.3,-12.15,;12.3,-13.69,;13.64,-14.46,;13.64,-16,;14.97,-16.77,;12.3,-16.77,;13.64,-11.38,;13.64,-9.84,;14.97,-12.15,;16.3,-11.38,;16.3,-9.84,;17.64,-9.07,;17.64,-7.53,;18.97,-9.84,;17.64,-12.15,;17.64,-13.69,;18.98,-11.38,;20.31,-12.15,;20.31,-13.69,;21.65,-14.46,;21.65,-16,;22.98,-16.77,;24.32,-16,;25.65,-16.77,;24.32,-14.46,;21.65,-11.38,;21.65,-9.84,;22.98,-12.15,;24.32,-11.39,;24.32,-9.85,;22.98,-9.08,;25.64,-9.08,;25.66,-7.54,;27,-6.78,;27.01,-5.24,;28.35,-4.48,;28.36,-2.94,;29.68,-5.27,;24.33,-6.76,;22.99,-7.52,;24.34,-5.22,;23.01,-4.45,;23.02,-2.92,;24.36,-2.16,;24.36,-.62,;25.69,-2.92,;21.67,-5.22,;21.67,-6.76,;20.34,-4.45,;19.01,-5.22,;17.68,-4.45,;16.35,-5.22,;17.68,-2.91,;18.92,-1.99,;18.45,-.53,;16.91,-.53,;16.43,-1.99,;15.1,-2.78,;15.12,-4.32,;13.76,-2.03,;13.28,-.57,;11.74,-.57,;11.26,-2.03,;12.51,-2.94,;12.51,-4.48,;13.84,-5.25,;11.17,-5.26,;9.84,-4.49,;8.5,-5.26,;8.5,-6.8,;7.17,-4.49,;5.83,-5.26,;5.83,-6.8,;4.5,-7.57,;4.5,-4.49,;4.5,-2.95,;3.17,-5.26,;1.84,-4.49,;1.84,-2.95,;.5,-2.18,;.5,-.64,;-.82,.13,;-2.15,-.64,;-3.49,.13,;-2.16,-2.18,;.5,-5.26,;-.83,-4.49,;.5,-6.8,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.610 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121769 (CHEMBL428123 | [D-Gln12]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:74.75,68.68,56.56,115.115,41.41,104.104,2.2,8.12,186.188,88.88,20.20,79.79,wD:132.132,124.124,156.156,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(18.29,-16.43,;18.29,-17.97,;16.96,-18.74,;15.62,-17.97,;16.96,-20.28,;18.29,-21.05,;19.62,-20.28,;19.62,-18.74,;20.96,-21.05,;20.96,-22.59,;19.62,-23.36,;19.62,-24.9,;18.29,-22.59,;22.29,-20.28,;23.62,-21.05,;23.62,-22.59,;24.96,-20.28,;26.29,-21.05,;27.63,-20.28,;27.63,-18.74,;28.97,-21.05,;30.3,-20.28,;28.97,-22.59,;27.63,-23.36,;27.64,-24.9,;26.31,-25.68,;24.96,-18.74,;26.29,-17.97,;23.62,-17.97,;15.62,-21.05,;15.62,-22.59,;14.29,-20.29,;12.96,-21.06,;11.62,-20.29,;11.62,-18.75,;10.29,-21.06,;8.96,-20.29,;8.96,-18.75,;7.62,-21.06,;7.62,-22.6,;6.29,-20.29,;4.96,-21.06,;4.96,-22.6,;3.62,-20.29,;3.62,-18.75,;2.29,-21.06,;.95,-20.29,;.95,-18.75,;-.38,-17.98,;-1.61,-18.92,;-2.87,-18.05,;-2.44,-16.57,;-.9,-16.53,;-.39,-21.06,;-.39,-22.6,;-1.72,-20.29,;-3.05,-21.06,;-3.05,-22.6,;-4.39,-23.37,;-5.72,-22.6,;-4.39,-24.91,;-4.39,-20.29,;-4.39,-18.75,;-5.72,-21.06,;-7.04,-20.31,;-7.05,-18.76,;-5.71,-17.99,;-8.38,-17.99,;-8.35,-16.48,;-9.64,-15.67,;-9.6,-14.13,;-6.99,-15.73,;-5.68,-16.54,;-6.95,-14.19,;-5.62,-13.42,;-5.62,-11.88,;-4.28,-14.19,;-4.28,-15.73,;-2.94,-13.42,;-2.96,-11.89,;-4.3,-11.13,;-4.31,-9.58,;-5.64,-8.82,;-6.96,-9.61,;-5.65,-7.28,;-1.62,-11.11,;-1.64,-9.57,;-.28,-11.88,;1.05,-11.11,;1.05,-9.57,;2.39,-8.8,;2.39,-7.26,;3.72,-9.57,;2.39,-11.88,;2.39,-13.42,;3.72,-11.1,;5.05,-11.87,;5.05,-13.41,;6.39,-14.18,;6.39,-15.72,;7.72,-13.41,;6.39,-11.1,;6.39,-9.56,;7.73,-11.88,;9.06,-11.11,;9.06,-9.57,;10.4,-8.8,;10.4,-7.26,;11.74,-6.5,;13.07,-7.27,;14.4,-6.5,;13.07,-8.81,;10.4,-11.88,;10.4,-13.42,;11.72,-11.1,;13.05,-11.87,;13.05,-13.41,;14.39,-14.18,;14.39,-15.72,;15.72,-16.49,;13.05,-16.49,;14.39,-11.1,;14.39,-9.56,;15.72,-11.87,;17.06,-11.1,;17.06,-9.56,;18.39,-8.79,;18.39,-7.25,;19.73,-9.56,;18.39,-11.87,;18.39,-13.41,;19.73,-11.1,;21.06,-11.87,;21.06,-13.41,;22.4,-14.18,;22.4,-15.72,;23.73,-16.49,;25.07,-15.72,;26.4,-16.49,;25.07,-14.18,;22.4,-11.1,;22.4,-9.56,;23.73,-11.87,;25.07,-11.11,;25.07,-9.57,;23.74,-8.8,;26.4,-8.8,;26.41,-7.26,;27.75,-6.5,;27.76,-4.96,;29.1,-4.2,;29.11,-2.66,;30.43,-4.98,;25.08,-6.48,;23.74,-7.24,;25.09,-4.94,;23.76,-4.17,;23.78,-2.64,;25.12,-1.87,;25.12,-.33,;26.45,-2.64,;22.42,-4.94,;22.42,-6.48,;21.09,-4.17,;19.76,-4.94,;18.43,-4.17,;17.1,-4.94,;18.43,-2.63,;19.67,-1.71,;19.2,-.25,;17.66,-.25,;17.18,-1.71,;15.85,-2.5,;15.87,-4.04,;14.51,-1.75,;14.03,-.29,;12.49,-.29,;12.01,-1.75,;13.26,-2.66,;13.26,-4.2,;14.6,-4.97,;11.92,-4.98,;10.59,-4.21,;9.25,-4.98,;9.25,-6.52,;7.92,-4.21,;6.59,-4.98,;6.59,-6.52,;5.25,-7.29,;5.25,-4.21,;5.25,-2.67,;3.92,-4.98,;2.59,-4.21,;2.59,-2.67,;1.25,-1.9,;1.25,-.36,;-.07,.41,;-1.4,-.36,;-2.73,.41,;-1.4,-1.9,;1.25,-4.98,;-.08,-4.21,;1.25,-6.52,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.770 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121770 (CHEMBL413504 | [Ala14]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,121.121,56.56,41.41,101.101,2.2,8.12,183.185,20.20,88.88,wD:129.129,153.153,189.191,46.45,112.112,36.36,144.144,4.4,16.16,26.27,96.97,168.170,175.178,(18.08,-20.04,;18.08,-21.58,;16.75,-22.35,;15.41,-21.58,;16.75,-23.89,;18.08,-24.66,;19.41,-23.89,;19.41,-22.35,;20.75,-24.66,;20.75,-26.2,;19.41,-26.97,;19.41,-28.51,;18.08,-26.2,;22.08,-23.89,;23.41,-24.66,;23.41,-26.2,;24.75,-23.89,;26.08,-24.66,;27.42,-23.89,;27.42,-22.35,;28.76,-24.66,;30.09,-23.89,;28.76,-26.2,;27.42,-26.97,;27.43,-28.51,;26.1,-29.28,;24.75,-22.35,;26.08,-21.58,;23.41,-21.58,;15.41,-24.66,;15.41,-26.2,;14.09,-23.9,;12.75,-24.66,;11.42,-23.9,;11.42,-22.36,;10.08,-24.67,;8.75,-23.9,;8.75,-22.36,;7.41,-24.67,;7.41,-26.21,;6.08,-23.9,;4.75,-24.66,;4.75,-26.2,;3.41,-23.9,;3.41,-22.36,;2.08,-24.67,;.75,-23.9,;.75,-22.36,;-.59,-21.59,;-1.81,-22.53,;-3.08,-21.65,;-2.65,-20.18,;-1.11,-20.14,;-.59,-24.67,;-.59,-26.21,;-1.93,-23.9,;-3.26,-24.66,;-3.26,-26.2,;-4.6,-26.97,;-5.93,-26.2,;-4.6,-28.51,;-4.6,-23.9,;-4.6,-22.36,;-5.93,-24.67,;-7.25,-23.91,;-7.25,-22.37,;-5.92,-21.6,;-8.59,-21.59,;-8.55,-20.08,;-9.85,-19.27,;-9.81,-17.74,;-7.19,-19.34,;-5.88,-20.14,;-7.16,-17.8,;-5.83,-17.03,;-5.83,-15.49,;-4.49,-17.8,;-4.49,-19.34,;-3.15,-17.03,;-3.17,-15.49,;-4.51,-14.73,;-4.52,-13.19,;-5.85,-12.43,;-7.16,-13.21,;-5.86,-10.88,;-1.82,-14.72,;-1.84,-13.18,;-.49,-15.48,;.84,-14.71,;.84,-13.17,;2.18,-12.4,;2.18,-10.86,;3.51,-13.17,;2.18,-15.48,;2.18,-17.02,;3.51,-14.71,;4.84,-15.48,;4.84,-17.02,;6.18,-14.71,;6.18,-13.17,;7.52,-15.48,;8.85,-14.71,;8.85,-13.17,;10.19,-12.4,;10.19,-10.86,;11.53,-10.11,;12.86,-10.88,;14.19,-10.11,;12.86,-12.42,;10.19,-15.48,;10.19,-17.02,;11.51,-14.7,;12.84,-15.47,;12.84,-17.01,;14.18,-17.78,;14.18,-19.32,;15.51,-20.09,;12.84,-20.09,;14.18,-14.7,;14.18,-13.16,;15.52,-15.47,;16.85,-14.7,;16.85,-13.16,;18.19,-12.39,;18.19,-10.85,;19.52,-13.16,;18.19,-15.47,;18.19,-17.01,;19.52,-14.7,;20.85,-15.47,;20.85,-17.01,;22.19,-17.78,;22.19,-19.32,;23.53,-20.09,;24.86,-19.32,;26.19,-20.09,;24.86,-17.78,;22.19,-14.7,;22.19,-13.16,;23.52,-15.47,;24.86,-14.72,;24.86,-13.17,;23.53,-12.4,;26.19,-12.4,;26.2,-10.87,;27.54,-10.11,;27.55,-8.56,;28.89,-7.8,;28.9,-6.27,;30.22,-8.59,;24.87,-10.08,;23.53,-10.84,;24.88,-8.54,;23.55,-7.77,;23.57,-6.25,;24.91,-5.48,;24.91,-3.94,;26.24,-6.25,;22.21,-8.54,;22.21,-10.08,;20.88,-7.77,;19.55,-8.54,;18.22,-7.77,;16.89,-8.55,;18.22,-6.23,;19.46,-5.32,;18.99,-3.86,;17.45,-3.86,;16.97,-5.32,;15.64,-6.1,;15.66,-7.64,;14.3,-5.36,;13.82,-3.89,;12.28,-3.89,;11.81,-5.36,;13.05,-6.27,;13.05,-7.81,;14.39,-8.58,;11.71,-8.59,;10.38,-7.82,;9.04,-8.59,;9.04,-10.13,;7.71,-7.82,;6.38,-8.59,;6.38,-10.13,;5.04,-10.9,;5.04,-7.82,;5.04,-6.28,;3.71,-8.59,;2.38,-7.82,;2.38,-6.28,;1.04,-5.51,;1.04,-3.97,;-.27,-3.2,;-1.61,-3.97,;-2.94,-3.2,;-1.61,-5.5,;1.04,-8.59,;-.29,-7.82,;1.04,-10.13,)| Show InChI InChI=1S/C120H206N44O35S/c1-17-60(10)93(161-111(193)77(44-59(8)9)160-116(198)94(65(15)167)162-100(182)67(121)34-40-200-16)115(197)140-48-88(172)143-61(11)96(178)144-62(12)99(181)155-78(45-66-47-133-55-142-66)110(192)159-79(46-87(125)171)103(185)138-50-90(174)148-80(53-165)112(194)146-64(14)98(180)152-72(29-32-85(123)169)106(188)157-75(42-57(4)5)108(190)145-63(13)97(179)151-70(25-20-37-136-120(131)132)104(186)154-73(30-33-86(124)170)107(189)158-76(43-58(6)7)109(191)153-69(24-19-36-135-119(129)130)101(183)137-49-89(173)147-71(28-31-84(122)168)105(187)156-74(41-56(2)3)102(184)141-52-92(176)163-38-22-27-83(163)117(199)164-39-21-26-82(164)114(196)139-51-91(175)149-81(54-166)113(195)150-68(95(126)177)23-18-35-134-118(127)128/h47,55-65,67-83,93-94,165-167H,17-46,48-54,121H2,1-16H3,(H2,122,168)(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,177)(H,133,142)(H,137,183)(H,138,185)(H,139,196)(H,140,197)(H,141,184)(H,143,172)(H,144,178)(H,145,190)(H,146,194)(H,147,173)(H,148,174)(H,149,175)(H,150,195)(H,151,179)(H,152,180)(H,153,191)(H,154,186)(H,155,181)(H,156,187)(H,157,188)(H,158,189)(H,159,192)(H,160,198)(H,161,193)(H,162,182)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t60-,61-,62-,63-,64-,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.820 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121783 (CHEMBL413434 | Orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.79,-12.87,;17.79,-14.41,;16.46,-15.18,;15.12,-14.41,;16.46,-16.72,;17.79,-17.49,;19.12,-16.72,;19.12,-15.18,;20.46,-17.49,;20.46,-19.03,;19.12,-19.8,;19.12,-21.34,;17.79,-19.03,;21.79,-16.72,;23.13,-17.49,;23.13,-19.03,;24.47,-16.72,;25.8,-17.49,;27.13,-16.72,;27.13,-15.18,;28.47,-17.49,;29.8,-16.72,;28.47,-19.03,;27.13,-19.8,;27.14,-21.34,;25.82,-22.12,;24.47,-15.18,;25.8,-14.41,;23.13,-14.41,;15.12,-17.49,;15.12,-19.03,;13.8,-16.73,;12.47,-17.5,;11.13,-16.73,;11.13,-15.19,;9.79,-17.5,;8.46,-16.73,;8.46,-15.19,;7.12,-17.5,;7.12,-19.04,;5.79,-16.73,;4.46,-17.5,;4.46,-19.04,;3.12,-16.73,;3.12,-15.19,;1.79,-17.5,;.46,-16.73,;.46,-15.19,;-.88,-14.42,;-2.1,-15.36,;-3.37,-14.49,;-2.94,-13.01,;-1.4,-12.97,;-.88,-17.5,;-.88,-19.04,;-2.22,-16.73,;-3.55,-17.5,;-3.55,-19.04,;-4.89,-19.81,;-6.22,-19.04,;-4.89,-21.35,;-4.89,-16.73,;-4.89,-15.19,;-6.22,-17.5,;-7.54,-16.75,;-7.54,-15.2,;-6.21,-14.43,;-8.88,-14.43,;-8.85,-12.92,;-10.14,-12.11,;-10.1,-10.57,;-7.48,-12.17,;-6.17,-12.98,;-7.45,-10.63,;-6.12,-9.86,;-6.12,-8.32,;-4.78,-10.63,;-4.78,-12.17,;-3.44,-9.86,;-3.46,-8.33,;-4.8,-7.57,;-4.81,-6.02,;-6.14,-5.26,;-7.45,-6.05,;-6.15,-3.72,;-2.11,-7.55,;-2.13,-6.01,;-.78,-8.32,;.55,-7.55,;.55,-6.01,;1.89,-5.24,;1.89,-3.7,;3.22,-6.01,;1.89,-8.32,;1.89,-9.86,;3.22,-7.54,;4.55,-8.31,;4.55,-9.85,;5.89,-10.62,;5.89,-12.16,;7.22,-9.85,;5.89,-7.54,;5.89,-6,;7.23,-8.32,;8.56,-7.55,;8.56,-6.01,;9.9,-5.24,;9.9,-3.7,;11.24,-2.94,;12.57,-3.71,;13.9,-2.94,;12.57,-5.25,;9.9,-8.32,;9.9,-9.86,;11.22,-7.54,;12.55,-8.31,;12.55,-9.85,;13.89,-10.62,;13.89,-12.16,;15.22,-12.93,;12.55,-12.93,;13.89,-7.54,;13.89,-6,;15.23,-8.31,;16.56,-7.54,;16.56,-6,;17.9,-5.23,;17.9,-3.69,;19.23,-6,;17.9,-8.31,;17.9,-9.85,;19.23,-7.54,;20.56,-8.31,;20.56,-9.85,;21.9,-10.62,;21.9,-12.16,;23.24,-12.93,;24.57,-12.16,;25.9,-12.93,;24.57,-10.62,;21.9,-7.54,;21.9,-6,;23.23,-8.31,;24.57,-7.55,;24.57,-6.01,;23.24,-5.24,;25.9,-5.24,;25.91,-3.7,;27.25,-2.94,;27.26,-1.4,;28.6,-.64,;28.61,.9,;29.93,-1.42,;24.58,-2.92,;23.24,-3.68,;24.59,-1.38,;23.26,-.61,;23.28,.92,;24.62,1.69,;24.62,3.23,;25.95,.92,;21.92,-1.38,;21.92,-2.92,;20.59,-.61,;19.26,-1.38,;17.93,-.61,;16.6,-1.38,;17.93,.93,;19.18,1.85,;18.7,3.31,;17.16,3.31,;16.68,1.85,;15.35,1.06,;15.37,-.48,;14.01,1.81,;13.53,3.27,;11.99,3.27,;11.52,1.81,;12.76,.9,;12.76,-.64,;14.1,-1.41,;11.42,-1.42,;10.09,-.65,;8.75,-1.42,;8.75,-2.96,;7.42,-.65,;6.09,-1.42,;6.09,-2.96,;4.75,-3.73,;4.75,-.65,;4.75,.89,;3.42,-1.42,;2.09,-.65,;2.09,.89,;.75,1.66,;.75,3.2,;-.56,3.97,;-1.9,3.2,;-3.23,3.97,;-1.9,1.66,;.75,-1.42,;-.58,-.65,;.75,-2.96,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.830 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121809 (CHEMBL410899 | [D-Pro5]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,171.173,88.88,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,178.181,(18.08,-21.19,;18.08,-22.73,;16.75,-23.5,;15.41,-22.73,;16.75,-25.04,;18.08,-25.81,;19.41,-25.04,;19.41,-23.5,;20.75,-25.81,;20.75,-27.35,;19.41,-28.12,;19.41,-29.66,;18.08,-27.35,;22.08,-25.04,;23.42,-25.81,;23.42,-27.35,;24.76,-25.04,;26.09,-25.81,;27.42,-25.04,;27.42,-23.5,;28.76,-25.81,;30.09,-25.04,;28.76,-27.35,;27.42,-28.12,;27.43,-29.66,;26.11,-30.44,;24.76,-23.5,;26.09,-22.73,;23.42,-22.73,;15.41,-25.81,;15.41,-27.35,;14.09,-25.05,;12.76,-25.82,;11.42,-25.05,;11.42,-23.51,;10.08,-25.82,;8.75,-25.05,;8.75,-23.51,;7.41,-25.82,;7.41,-27.36,;6.08,-25.05,;4.75,-25.82,;4.75,-27.36,;3.41,-25.05,;3.41,-23.51,;2.08,-25.82,;.75,-25.05,;.75,-23.51,;-.59,-22.74,;-1.82,-23.68,;-3.08,-22.8,;-2.65,-21.33,;-1.11,-21.29,;-.59,-25.82,;-.59,-27.36,;-1.93,-25.05,;-3.26,-25.82,;-3.26,-27.36,;-4.6,-28.13,;-5.93,-27.36,;-4.6,-29.67,;-4.6,-25.05,;-4.6,-23.51,;-5.93,-25.82,;-7.25,-25.06,;-7.25,-23.52,;-5.92,-22.75,;-8.59,-22.75,;-8.56,-21.23,;-9.85,-20.43,;-9.81,-18.89,;-7.19,-20.49,;-5.88,-21.29,;-7.16,-18.95,;-5.83,-18.18,;-5.83,-16.64,;-4.49,-18.95,;-4.49,-20.49,;-3.15,-18.18,;-3.17,-16.64,;-4.51,-15.88,;-4.52,-14.34,;-5.85,-13.58,;-7.16,-14.36,;-5.86,-12.03,;-1.82,-15.87,;-1.84,-14.33,;-.49,-16.63,;.84,-15.86,;.84,-14.32,;2.18,-13.55,;2.18,-12.01,;3.51,-14.32,;2.18,-16.63,;2.18,-18.17,;3.51,-15.86,;4.84,-16.63,;4.84,-18.17,;6.18,-18.94,;6.18,-20.48,;7.51,-18.17,;6.18,-15.86,;6.18,-14.32,;7.52,-16.63,;8.85,-15.86,;8.85,-14.32,;10.19,-13.55,;10.19,-12.01,;11.53,-11.26,;12.86,-12.03,;14.19,-11.26,;12.86,-13.57,;10.19,-16.63,;10.19,-18.17,;11.51,-15.85,;12.84,-16.62,;12.84,-18.16,;14.18,-18.93,;14.18,-20.47,;15.51,-21.24,;12.84,-21.24,;14.18,-15.85,;14.18,-14.31,;15.52,-16.62,;16.85,-15.85,;16.85,-14.31,;18.19,-13.54,;18.19,-12,;19.52,-14.31,;18.19,-16.62,;18.19,-18.16,;19.52,-15.85,;20.85,-16.62,;20.85,-18.16,;22.19,-18.93,;22.19,-20.47,;23.53,-21.24,;24.86,-20.47,;26.19,-21.24,;24.86,-18.94,;22.19,-15.85,;22.19,-14.31,;23.52,-16.62,;24.86,-15.87,;24.86,-14.32,;23.53,-13.55,;26.19,-13.56,;26.2,-12.02,;27.54,-11.26,;27.55,-9.71,;28.89,-8.95,;28.9,-7.42,;30.22,-9.74,;24.87,-11.23,;23.53,-11.99,;24.88,-9.69,;23.55,-8.92,;23.57,-7.4,;24.91,-6.63,;24.91,-5.09,;26.24,-7.4,;22.21,-9.69,;22.21,-11.23,;20.88,-8.92,;19.55,-9.69,;18.22,-8.92,;16.89,-9.7,;18.22,-7.38,;19.47,-6.47,;18.99,-5.01,;17.45,-5.01,;16.97,-6.47,;15.64,-7.26,;15.66,-8.8,;14.3,-6.51,;13.82,-5.05,;12.28,-5.05,;11.81,-6.51,;13.05,-7.42,;13.05,-8.96,;14.39,-9.73,;11.71,-9.74,;10.38,-8.97,;9.04,-9.74,;9.04,-11.28,;7.71,-8.97,;6.38,-9.74,;6.38,-11.28,;5.04,-12.05,;5.04,-8.97,;5.04,-7.43,;3.71,-9.74,;2.38,-8.97,;2.38,-7.43,;1.04,-6.66,;1.04,-5.12,;-.27,-4.35,;-1.61,-5.12,;-2.94,-4.35,;-1.61,-6.65,;1.04,-9.74,;-.29,-8.97,;1.04,-11.28,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.850 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121791 (CHEMBL410947 | [D-Pro4]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,88.88,178.181,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,(17.34,-18.54,;17.34,-20.08,;16.01,-20.85,;14.67,-20.08,;16.01,-22.39,;17.34,-23.16,;18.67,-22.39,;18.67,-20.85,;20.01,-23.16,;20.01,-24.7,;18.67,-25.47,;18.67,-27.01,;17.34,-24.7,;21.34,-22.39,;22.67,-23.16,;22.67,-24.7,;24.01,-22.39,;25.34,-23.16,;26.67,-22.39,;26.67,-20.85,;28.02,-23.16,;29.35,-22.39,;28.02,-24.7,;26.67,-25.47,;26.68,-27.01,;25.36,-27.79,;24.01,-20.85,;25.34,-20.08,;22.67,-20.08,;14.67,-23.16,;14.67,-24.7,;13.34,-22.4,;12.01,-23.17,;10.67,-22.4,;10.67,-20.86,;9.34,-23.17,;8.01,-22.4,;8.01,-20.86,;6.67,-23.17,;6.67,-24.71,;5.34,-22.4,;4.01,-23.17,;4.01,-24.71,;2.67,-22.4,;2.67,-20.86,;1.33,-23.17,;0,-22.4,;0,-20.86,;-1.34,-20.09,;-2.56,-21.03,;-3.83,-20.16,;-3.39,-18.68,;-1.85,-18.64,;-1.34,-23.17,;-1.34,-24.71,;-2.67,-22.4,;-4,-23.17,;-4,-24.71,;-5.34,-25.48,;-6.67,-24.71,;-5.34,-27.02,;-5.34,-22.4,;-5.34,-20.86,;-6.67,-23.17,;-7.99,-22.42,;-8,-20.87,;-6.66,-20.1,;-9.33,-20.1,;-9.3,-18.59,;-10.59,-17.78,;-10.55,-16.24,;-7.94,-17.84,;-6.63,-18.65,;-7.9,-16.3,;-6.57,-15.53,;-6.57,-13.99,;-5.23,-16.3,;-5.23,-17.84,;-3.9,-15.53,;-3.91,-14,;-5.25,-13.24,;-5.26,-11.69,;-6.59,-10.93,;-7.91,-11.72,;-6.6,-9.39,;-2.57,-13.22,;-2.59,-11.68,;-1.23,-13.99,;.1,-13.22,;.1,-11.68,;1.44,-10.91,;1.44,-9.37,;2.77,-11.68,;1.44,-13.99,;1.44,-15.53,;2.77,-13.21,;4.1,-13.98,;4.1,-15.52,;5.44,-16.29,;5.44,-17.83,;6.77,-15.52,;5.44,-13.21,;5.44,-11.67,;6.77,-13.99,;8.1,-13.22,;8.1,-11.68,;9.44,-10.91,;9.44,-9.37,;10.78,-8.61,;12.12,-9.38,;13.45,-8.61,;12.12,-10.92,;9.44,-13.99,;9.44,-15.53,;10.77,-13.21,;12.1,-13.98,;12.1,-15.52,;13.44,-16.29,;13.44,-17.83,;14.77,-18.6,;12.1,-18.6,;13.44,-13.21,;13.44,-11.67,;14.77,-13.98,;16.1,-13.21,;16.1,-11.67,;17.44,-10.9,;17.44,-9.36,;18.77,-11.67,;17.44,-13.98,;17.44,-15.52,;18.78,-13.21,;20.11,-13.98,;20.11,-15.52,;21.45,-16.29,;21.45,-17.83,;22.78,-18.6,;24.12,-17.83,;25.45,-18.6,;24.12,-16.29,;21.45,-13.21,;21.45,-11.67,;22.78,-13.98,;24.12,-13.22,;24.12,-11.68,;22.78,-10.91,;25.44,-10.91,;25.46,-9.37,;26.8,-8.61,;26.81,-7.07,;28.15,-6.31,;28.16,-4.77,;29.48,-7.09,;24.13,-8.59,;22.79,-9.35,;24.14,-7.05,;22.81,-6.28,;22.82,-4.75,;24.16,-3.98,;24.16,-2.44,;25.49,-4.75,;21.47,-7.05,;21.47,-8.59,;20.14,-6.28,;18.81,-7.05,;17.48,-6.28,;16.15,-7.05,;17.48,-4.74,;18.72,-3.82,;18.25,-2.36,;16.71,-2.36,;16.23,-3.82,;14.9,-4.61,;14.92,-6.15,;13.56,-3.86,;13.08,-2.4,;11.54,-2.4,;11.06,-3.86,;12.31,-4.77,;12.31,-6.31,;13.64,-7.08,;10.97,-7.09,;9.64,-6.32,;8.3,-7.09,;8.3,-8.63,;6.97,-6.32,;5.63,-7.09,;5.63,-8.63,;4.3,-9.4,;4.3,-6.32,;4.3,-4.78,;2.97,-7.09,;1.64,-6.32,;1.64,-4.78,;.3,-4.01,;.3,-2.47,;-1.02,-1.7,;-2.35,-2.47,;-3.68,-1.7,;-2.35,-4.01,;.3,-7.09,;-1.03,-6.32,;.3,-8.63,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 0.890 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121806 (CHEMBL265907 | [Ala9]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,wD:132.132,157.157,193.195,115.115,46.45,36.36,148.148,4.4,96.96,16.16,26.27,172.174,179.182,143.144,(17.61,-17.46,;17.61,-19,;16.28,-19.77,;14.94,-19,;16.28,-21.31,;17.61,-22.08,;18.94,-21.3,;18.94,-19.77,;20.28,-22.07,;20.28,-23.61,;18.94,-24.38,;18.94,-25.92,;17.61,-23.61,;21.61,-21.3,;22.94,-22.08,;22.94,-23.62,;24.28,-21.31,;25.61,-22.08,;26.95,-21.3,;26.95,-19.76,;28.29,-22.07,;29.62,-21.3,;28.29,-23.61,;26.95,-24.38,;26.96,-25.92,;25.63,-26.7,;24.28,-19.77,;25.61,-19,;22.94,-19,;14.94,-22.08,;14.94,-23.62,;13.61,-21.31,;12.28,-22.08,;10.94,-21.31,;10.94,-19.77,;9.61,-22.08,;8.28,-21.31,;8.28,-19.77,;6.94,-22.08,;6.94,-23.62,;5.61,-21.31,;4.28,-22.08,;4.28,-23.62,;2.94,-21.31,;2.94,-19.77,;1.61,-22.08,;.28,-21.31,;.28,-19.77,;-1.06,-19.01,;-2.29,-19.95,;-3.55,-19.07,;-3.12,-17.6,;-1.58,-17.56,;-1.06,-22.08,;-1.06,-23.62,;-2.4,-21.31,;-3.73,-22.08,;-3.73,-23.62,;-5.07,-24.39,;-6.4,-23.62,;-5.07,-25.93,;-5.07,-21.31,;-5.07,-19.77,;-6.4,-22.08,;-7.72,-21.33,;-7.73,-19.78,;-6.39,-19.02,;-9.06,-19.01,;-9.03,-17.5,;-10.32,-16.69,;-10.28,-15.16,;-7.66,-16.75,;-6.35,-17.56,;-7.63,-15.22,;-6.3,-14.45,;-6.3,-12.91,;-4.96,-15.22,;-4.96,-16.76,;-3.62,-14.45,;-3.64,-12.91,;-4.98,-12.15,;-4.99,-10.6,;-6.32,-9.85,;-7.63,-10.63,;-6.33,-8.3,;-2.29,-12.13,;-2.32,-10.59,;-.96,-12.9,;.37,-12.13,;.37,-10.59,;1.71,-9.82,;1.71,-8.28,;3.04,-10.59,;1.71,-12.9,;1.71,-14.44,;3.04,-12.13,;4.37,-12.9,;4.37,-14.44,;5.71,-15.21,;5.71,-16.75,;7.04,-14.44,;5.71,-12.13,;5.71,-10.59,;7.05,-12.9,;8.38,-12.13,;8.38,-10.59,;9.72,-9.82,;9.72,-8.28,;11.06,-7.53,;12.39,-8.3,;13.72,-7.53,;12.39,-9.83,;9.72,-12.9,;9.72,-14.44,;11.04,-12.12,;12.37,-12.89,;12.37,-14.43,;13.71,-15.2,;13.71,-16.74,;15.04,-17.51,;12.37,-17.51,;13.71,-12.12,;13.71,-10.58,;15.04,-12.89,;16.37,-12.12,;16.37,-10.58,;17.71,-9.81,;17.71,-8.27,;19.05,-10.58,;17.71,-12.89,;17.71,-14.43,;19.05,-12.12,;20.38,-12.89,;20.38,-14.43,;21.72,-15.2,;21.72,-16.74,;23.05,-17.51,;24.39,-16.74,;25.72,-17.51,;24.39,-15.2,;21.72,-12.12,;21.72,-10.58,;23.05,-12.89,;24.39,-12.14,;25.72,-12.91,;24.39,-10.59,;23.06,-9.82,;25.72,-9.82,;25.73,-8.29,;27.07,-7.53,;27.08,-5.98,;28.42,-5.22,;28.43,-3.69,;29.75,-6.01,;24.4,-7.5,;23.06,-8.26,;24.41,-5.96,;23.08,-5.19,;23.1,-3.67,;24.44,-2.9,;24.44,-1.36,;25.77,-3.67,;21.74,-5.96,;21.74,-7.5,;20.41,-5.19,;19.08,-5.96,;17.75,-5.19,;16.42,-5.97,;17.75,-3.65,;18.99,-2.74,;18.52,-1.28,;16.98,-1.28,;16.5,-2.74,;15.17,-3.52,;15.19,-5.06,;13.83,-2.77,;13.35,-1.31,;11.81,-1.31,;11.33,-2.77,;12.58,-3.69,;12.58,-5.23,;13.92,-6,;11.24,-6.01,;9.91,-5.24,;8.57,-6.01,;8.57,-7.55,;7.24,-5.24,;5.91,-6.01,;5.91,-7.55,;4.57,-8.32,;4.57,-5.24,;4.57,-3.7,;3.24,-6.01,;1.91,-5.24,;1.91,-3.7,;.57,-2.93,;.57,-1.39,;-.75,-.62,;-2.08,-1.38,;-3.41,-.61,;-2.08,-2.92,;.57,-6.01,;-.76,-5.23,;.57,-7.55,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)164-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)102(184)158-82(48-69-50-137-57-145-69)114(196)163-83(49-91(129)175)105(187)141-52-93(177)150-84(55-169)116(198)149-67(16)101(183)154-75(31-34-89(127)173)109(191)161-80(46-61(8)9)113(195)162-79(45-60(6)7)112(194)156-73(27-22-39-140-124(135)136)107(189)157-76(32-35-90(128)174)110(192)160-78(44-59(4)5)111(193)155-72(26-21-38-139-123(133)134)106(188)148-66(15)100(182)153-74(30-33-88(126)172)108(190)159-77(43-58(2)3)104(186)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-85(56-170)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,187)(H,142,200)(H,143,201)(H,144,186)(H,146,176)(H,147,181)(H,148,188)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,183)(H,155,193)(H,156,194)(H,157,189)(H,158,184)(H,159,190)(H,160,192)(H,161,191)(H,162,195)(H,163,196)(H,164,202)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.10 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121777 (CHEMBL265746 | [D-Ser2]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,20.20,88.88,wD:132.132,156.156,192.194,115.115,46.45,186.188,147.147,36.36,4.4,96.96,16.16,26.27,171.173,178.181,(18.15,-20.11,;18.15,-21.65,;16.82,-22.42,;15.48,-21.65,;16.82,-23.96,;18.15,-24.73,;19.49,-23.96,;19.49,-22.42,;20.83,-24.73,;20.83,-26.27,;19.49,-27.04,;19.49,-28.58,;18.16,-26.27,;22.16,-23.96,;23.49,-24.73,;23.49,-26.27,;24.83,-23.96,;26.16,-24.73,;27.49,-23.96,;27.49,-22.42,;28.83,-24.73,;30.17,-23.96,;28.83,-26.27,;27.49,-27.04,;27.5,-28.58,;26.18,-29.36,;24.83,-22.42,;26.16,-21.65,;23.49,-21.65,;15.48,-24.73,;15.48,-26.27,;14.16,-23.97,;12.83,-24.74,;11.49,-23.97,;11.49,-22.43,;10.16,-24.74,;8.83,-23.97,;8.83,-22.43,;7.49,-24.74,;7.49,-26.28,;6.15,-23.97,;4.82,-24.74,;4.82,-26.28,;3.48,-23.97,;3.48,-22.43,;2.15,-24.74,;.82,-23.97,;.82,-22.43,;-.52,-21.66,;-1.74,-22.6,;-3.01,-21.73,;-2.57,-20.25,;-1.04,-20.21,;-.52,-24.74,;-.52,-26.28,;-1.85,-23.97,;-3.18,-24.74,;-3.18,-26.28,;-4.52,-27.05,;-5.85,-26.28,;-4.52,-28.59,;-4.52,-23.97,;-4.52,-22.43,;-5.86,-24.74,;-7.18,-23.99,;-7.18,-22.44,;-5.85,-21.67,;-8.52,-21.67,;-8.48,-20.16,;-9.77,-19.35,;-9.73,-17.81,;-7.12,-19.41,;-5.81,-20.22,;-7.08,-17.87,;-5.75,-17.1,;-5.75,-15.56,;-4.41,-17.87,;-4.41,-19.41,;-3.08,-17.1,;-3.09,-15.56,;-4.43,-14.81,;-4.44,-13.26,;-5.78,-12.5,;-7.09,-13.29,;-5.78,-10.96,;-1.75,-14.79,;-1.77,-13.25,;-.42,-15.55,;.91,-14.78,;.91,-13.24,;2.25,-12.47,;2.25,-10.93,;3.58,-13.24,;2.25,-15.55,;2.25,-17.09,;3.59,-14.78,;4.92,-15.55,;4.92,-17.09,;6.26,-17.86,;6.26,-19.4,;7.59,-17.09,;6.26,-14.78,;6.26,-13.24,;7.59,-15.55,;8.92,-14.78,;8.92,-13.24,;10.26,-12.47,;10.26,-10.93,;11.6,-10.18,;12.93,-10.95,;14.27,-10.18,;12.94,-12.49,;10.26,-15.55,;10.26,-17.09,;11.59,-14.78,;12.92,-15.55,;12.92,-17.09,;14.26,-17.86,;14.26,-19.4,;15.59,-20.17,;12.92,-20.17,;14.26,-14.78,;14.26,-13.24,;15.59,-15.55,;16.92,-14.78,;16.92,-13.24,;18.26,-12.47,;18.26,-10.93,;19.59,-13.24,;18.26,-15.55,;18.26,-17.09,;19.59,-14.78,;20.92,-15.55,;20.92,-17.09,;22.26,-17.86,;22.26,-19.4,;23.6,-20.17,;24.93,-19.4,;26.27,-20.17,;24.94,-17.86,;22.26,-14.78,;22.26,-13.24,;23.6,-15.55,;24.93,-14.79,;24.94,-13.25,;23.6,-12.48,;26.26,-12.48,;26.28,-10.94,;27.62,-10.18,;27.62,-8.64,;28.96,-7.88,;28.98,-6.34,;30.29,-8.66,;24.94,-10.16,;23.61,-10.92,;24.96,-8.62,;23.63,-7.85,;23.64,-6.32,;24.98,-5.55,;24.98,-4.01,;26.31,-6.32,;22.29,-8.62,;22.29,-10.16,;20.96,-7.84,;19.62,-8.61,;18.3,-7.85,;16.97,-8.62,;18.29,-6.31,;19.54,-5.39,;19.06,-3.93,;17.52,-3.93,;17.05,-5.39,;15.72,-6.18,;15.73,-7.72,;14.37,-5.43,;13.9,-3.97,;12.36,-3.97,;11.88,-5.43,;13.13,-6.34,;13.13,-7.88,;14.46,-8.65,;11.79,-8.66,;10.46,-7.89,;9.12,-8.66,;9.12,-10.2,;7.78,-7.89,;6.45,-8.66,;6.45,-10.2,;5.11,-10.97,;5.11,-7.89,;5.11,-6.35,;3.79,-8.66,;2.46,-7.89,;2.46,-6.35,;1.12,-5.58,;1.12,-4.04,;-.2,-3.27,;-1.54,-4.04,;-2.87,-3.27,;-1.54,-5.58,;1.12,-8.66,;-.22,-7.89,;1.12,-10.2,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL KEGG PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.20 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121794 (CHEMBL427771 | [Ala7]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,183.185,20.20,88.88,wD:132.132,156.157,189.191,115.115,46.45,147.147,36.36,4.4,96.96,16.16,26.27,168.170,175.178,(17.13,-16.91,;17.13,-18.45,;15.8,-19.22,;14.46,-18.45,;15.8,-20.76,;17.13,-21.53,;18.46,-20.76,;18.46,-19.22,;19.8,-21.53,;19.8,-23.07,;18.46,-23.84,;18.46,-25.38,;17.13,-23.07,;21.13,-20.76,;22.46,-21.53,;22.46,-23.07,;23.8,-20.76,;25.13,-21.53,;26.47,-20.76,;26.47,-19.22,;27.81,-21.53,;29.14,-20.76,;27.81,-23.07,;26.47,-23.84,;26.48,-25.38,;25.15,-26.16,;23.8,-19.22,;25.13,-18.45,;22.46,-18.45,;14.46,-21.53,;14.46,-23.07,;13.13,-20.77,;11.8,-21.54,;10.46,-20.77,;10.46,-19.23,;9.13,-21.54,;7.8,-20.77,;7.8,-19.23,;6.46,-21.54,;6.46,-23.08,;5.13,-20.77,;3.8,-21.54,;3.8,-23.08,;2.46,-20.77,;2.46,-19.23,;1.13,-21.54,;-.2,-20.77,;-.2,-19.23,;-1.54,-18.46,;-2.77,-19.4,;-4.03,-18.53,;-3.6,-17.05,;-2.06,-17.01,;-1.54,-21.54,;-1.54,-23.08,;-2.88,-20.77,;-4.21,-21.54,;-4.21,-23.08,;-5.55,-23.85,;-6.88,-23.08,;-5.55,-25.39,;-5.55,-20.77,;-5.55,-19.23,;-6.88,-21.54,;-8.2,-20.79,;-8.2,-19.24,;-6.87,-18.47,;-9.54,-18.47,;-9.51,-16.96,;-10.8,-16.15,;-10.76,-14.61,;-8.14,-16.21,;-6.83,-17.02,;-8.11,-14.67,;-6.78,-13.9,;-6.78,-12.36,;-5.44,-14.67,;-5.44,-16.21,;-4.1,-13.9,;-4.12,-12.37,;-5.46,-11.61,;-5.47,-10.06,;-6.8,-9.3,;-8.11,-10.09,;-6.81,-7.76,;-2.77,-11.59,;-2.8,-10.05,;-1.44,-12.35,;-.11,-11.59,;-.11,-10.05,;1.23,-9.28,;1.23,-7.74,;2.56,-10.05,;1.23,-12.35,;1.23,-13.89,;2.56,-11.58,;3.89,-12.35,;3.89,-13.89,;5.23,-14.66,;5.23,-16.2,;6.56,-13.89,;5.23,-11.58,;5.23,-10.04,;6.57,-12.35,;7.9,-11.59,;7.9,-10.05,;9.24,-9.28,;9.24,-7.74,;10.58,-6.98,;11.91,-7.75,;13.24,-6.98,;11.91,-9.29,;9.24,-12.35,;9.24,-13.89,;10.56,-11.58,;11.89,-12.35,;11.89,-13.89,;13.23,-14.66,;13.23,-16.2,;14.56,-16.97,;11.89,-16.97,;13.23,-11.58,;13.23,-10.04,;14.56,-12.35,;15.89,-11.58,;15.89,-10.04,;17.23,-9.27,;17.23,-7.73,;18.56,-10.04,;17.23,-12.35,;17.23,-13.89,;18.57,-11.58,;19.9,-12.35,;19.9,-13.89,;21.24,-14.66,;21.24,-16.2,;22.57,-16.97,;23.91,-16.2,;25.24,-16.97,;23.91,-14.66,;21.24,-11.58,;21.24,-10.04,;22.57,-12.35,;23.91,-11.59,;23.91,-10.05,;22.58,-9.28,;25.24,-9.28,;25.25,-7.74,;26.59,-6.98,;26.6,-5.44,;27.94,-4.68,;27.95,-3.14,;29.27,-5.46,;23.92,-6.96,;22.58,-7.72,;23.93,-5.42,;22.6,-4.65,;22.62,-3.12,;21.26,-5.42,;21.26,-6.96,;19.93,-4.65,;18.6,-5.42,;17.27,-4.65,;15.94,-5.42,;17.27,-3.11,;18.51,-2.19,;18.04,-.73,;16.5,-.73,;16.02,-2.19,;14.69,-2.98,;14.71,-4.52,;13.35,-2.23,;12.87,-.77,;11.33,-.77,;10.85,-2.23,;12.1,-3.14,;12.1,-4.68,;13.44,-5.45,;10.76,-5.46,;9.43,-4.69,;8.09,-5.46,;8.09,-7,;6.76,-4.69,;5.43,-5.46,;5.43,-7,;4.09,-7.77,;4.09,-4.69,;4.09,-3.15,;2.76,-5.46,;1.43,-4.69,;1.43,-3.15,;.09,-2.38,;.09,-.84,;-1.23,-.07,;-2.56,-.84,;-3.89,-.07,;-2.56,-2.38,;.09,-5.46,;-1.24,-4.69,;.09,-7,)| Show InChI InChI=1S/C120H206N44O35S/c1-17-60(10)93(161-111(193)77(44-59(8)9)160-116(198)94(65(15)167)162-100(182)67(121)34-40-200-16)115(197)140-48-88(172)143-62(12)97(179)144-63(13)99(181)155-78(45-66-47-133-55-142-66)110(192)159-79(46-87(125)171)102(184)138-50-90(174)148-80(53-165)112(194)146-64(14)98(180)151-72(29-32-85(123)169)105(187)157-76(43-58(6)7)109(191)158-75(42-57(4)5)108(190)153-70(25-20-37-136-120(131)132)104(186)154-73(30-33-86(124)170)106(188)156-74(41-56(2)3)107(189)152-69(24-19-36-135-119(129)130)101(183)137-49-89(173)147-71(28-31-84(122)168)103(185)145-61(11)96(178)141-52-92(176)163-38-22-27-83(163)117(199)164-39-21-26-82(164)114(196)139-51-91(175)149-81(54-166)113(195)150-68(95(126)177)23-18-35-134-118(127)128/h47,55-65,67-83,93-94,165-167H,17-46,48-54,121H2,1-16H3,(H2,122,168)(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,177)(H,133,142)(H,137,183)(H,138,184)(H,139,196)(H,140,197)(H,141,178)(H,143,172)(H,144,179)(H,145,185)(H,146,194)(H,147,173)(H,148,174)(H,149,175)(H,150,195)(H,151,180)(H,152,189)(H,153,190)(H,154,186)(H,155,181)(H,156,188)(H,157,187)(H,158,191)(H,159,192)(H,160,198)(H,161,193)(H,162,182)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t60-,61-,62-,63-,64-,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.20 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121778 (CHEMBL265423 | [D-Ala3]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,182.185,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.74,-19.9,;17.74,-21.44,;16.41,-22.21,;15.07,-21.44,;16.41,-23.75,;17.74,-24.52,;19.08,-23.75,;19.08,-22.21,;20.42,-24.52,;20.42,-26.06,;19.08,-26.83,;19.08,-28.37,;17.75,-26.06,;21.75,-23.75,;23.08,-24.52,;23.08,-26.06,;24.42,-23.75,;25.75,-24.52,;27.08,-23.75,;27.08,-22.21,;28.42,-24.52,;29.76,-23.75,;28.42,-26.06,;27.08,-26.83,;27.09,-28.37,;25.77,-29.15,;24.42,-22.21,;25.75,-21.44,;23.08,-21.44,;15.07,-24.52,;15.07,-26.06,;13.75,-23.76,;12.42,-24.53,;11.08,-23.76,;11.08,-22.22,;9.75,-24.53,;8.42,-23.76,;8.42,-22.22,;7.08,-24.53,;7.08,-26.07,;5.74,-23.76,;4.41,-24.53,;4.41,-26.07,;3.07,-23.76,;3.07,-22.22,;1.74,-24.53,;.41,-23.76,;.41,-22.22,;-.93,-21.45,;-2.15,-22.39,;-3.42,-21.52,;-2.98,-20.04,;-1.44,-20,;-.93,-24.53,;-.93,-26.07,;-2.26,-23.76,;-3.59,-24.53,;-3.59,-26.07,;-4.93,-26.84,;-6.26,-26.07,;-4.93,-28.38,;-4.93,-23.76,;-4.93,-22.22,;-6.26,-24.53,;-7.59,-23.78,;-7.59,-22.23,;-6.25,-21.46,;-8.92,-21.46,;-8.89,-19.94,;-10.18,-19.14,;-10.14,-17.6,;-7.53,-19.2,;-6.22,-20.01,;-7.49,-17.66,;-6.16,-16.89,;-6.16,-15.35,;-4.82,-17.66,;-4.82,-19.2,;-3.49,-16.89,;-3.5,-15.35,;-4.84,-14.6,;-4.85,-13.05,;-6.18,-12.29,;-7.5,-13.08,;-6.19,-10.75,;-2.16,-14.58,;-2.18,-13.04,;-.82,-15.34,;.51,-14.57,;.51,-13.03,;1.85,-12.26,;1.85,-10.72,;3.18,-13.03,;1.85,-15.34,;1.85,-16.88,;3.18,-14.57,;4.51,-15.34,;4.51,-16.88,;5.85,-17.65,;5.85,-19.19,;7.18,-16.88,;5.85,-14.57,;5.85,-13.03,;7.18,-15.34,;8.51,-14.57,;8.51,-13.03,;9.85,-12.26,;9.85,-10.72,;11.19,-9.97,;12.53,-10.74,;13.86,-9.97,;12.53,-12.28,;9.85,-15.34,;9.85,-16.88,;11.18,-14.57,;12.51,-15.34,;12.51,-16.88,;13.85,-17.65,;13.85,-19.18,;15.18,-19.95,;12.51,-19.95,;13.85,-14.57,;13.85,-13.03,;15.18,-15.34,;16.51,-14.57,;16.51,-13.03,;17.85,-12.26,;17.85,-10.72,;19.18,-13.03,;17.85,-15.34,;17.85,-16.88,;19.18,-14.57,;20.51,-15.34,;20.51,-16.88,;21.85,-17.65,;21.85,-19.18,;23.19,-19.95,;24.52,-19.19,;25.86,-19.96,;24.53,-17.65,;21.85,-14.57,;21.85,-13.03,;23.19,-15.34,;24.52,-14.58,;24.53,-13.04,;23.19,-12.27,;25.85,-12.27,;25.87,-10.73,;27.2,-9.97,;27.21,-8.43,;28.55,-7.67,;28.57,-6.13,;29.88,-8.45,;24.53,-9.95,;23.2,-10.71,;24.55,-8.41,;23.22,-7.64,;23.23,-6.11,;24.57,-5.34,;24.57,-3.8,;25.9,-6.11,;21.88,-8.41,;21.88,-9.95,;20.55,-7.64,;19.21,-8.41,;17.89,-7.64,;16.56,-8.41,;17.88,-6.1,;19.13,-5.18,;18.65,-3.72,;17.11,-3.72,;16.64,-5.18,;15.31,-5.97,;15.32,-7.51,;13.96,-5.22,;13.49,-3.76,;11.95,-3.76,;11.47,-5.22,;12.72,-6.13,;12.72,-7.67,;14.05,-8.44,;11.38,-8.45,;10.05,-7.68,;10.05,-6.14,;8.71,-8.45,;8.71,-9.99,;7.37,-7.68,;6.04,-8.45,;6.04,-9.99,;4.7,-10.76,;4.7,-7.68,;4.7,-6.14,;3.38,-8.45,;2.05,-7.68,;2.05,-6.14,;.71,-5.37,;.71,-3.83,;-.61,-3.06,;-1.94,-3.83,;-3.28,-3.06,;-1.95,-5.37,;.71,-8.45,;-.62,-7.68,;.71,-9.99,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)163-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)101(183)157-82(48-69-50-137-57-145-69)114(196)162-83(49-91(129)175)106(188)142-53-94(178)151-84(55-169)116(198)148-66(15)100(182)153-75(31-34-89(127)173)109(191)160-80(46-61(8)9)113(195)161-79(45-60(6)7)112(194)155-73(27-22-39-140-124(135)136)107(189)156-76(32-35-90(128)174)110(192)159-78(44-59(4)5)111(193)154-72(26-21-38-139-123(133)134)104(186)141-52-93(177)150-74(30-33-88(126)172)108(190)158-77(43-58(2)3)105(187)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)149-67(16)102(184)164-85(56-170)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,186)(H,142,188)(H,143,201)(H,144,187)(H,146,176)(H,147,181)(H,148,198)(H,149,200)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,189)(H,157,183)(H,158,190)(H,159,192)(H,160,191)(H,161,195)(H,162,196)(H,163,202)(H,164,184)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67+,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121793 (CHEMBL264342 | [D-Ala6]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,172.174,179.182,164.165,(18.08,-18.33,;18.08,-19.87,;16.75,-20.64,;15.41,-19.87,;16.75,-22.18,;18.08,-22.95,;19.41,-22.17,;19.41,-20.63,;20.75,-22.94,;20.75,-24.48,;19.41,-25.25,;19.41,-26.79,;18.08,-24.48,;22.08,-22.17,;23.41,-22.95,;23.41,-24.49,;24.75,-22.18,;26.08,-22.95,;27.42,-22.17,;27.42,-20.63,;28.76,-22.94,;30.09,-22.17,;28.76,-24.48,;27.42,-25.25,;27.43,-26.79,;26.1,-27.57,;24.75,-20.64,;26.08,-19.87,;23.41,-19.87,;15.41,-22.95,;15.41,-24.49,;14.09,-22.18,;12.75,-22.95,;11.42,-22.18,;11.42,-20.64,;10.08,-22.95,;8.75,-22.18,;8.75,-20.64,;7.41,-22.95,;7.41,-24.49,;6.08,-22.18,;4.75,-22.95,;4.75,-24.49,;3.41,-22.18,;3.41,-20.64,;2.08,-22.95,;.75,-22.18,;.75,-20.64,;-.59,-19.88,;-1.81,-20.82,;-3.08,-19.94,;-2.65,-18.47,;-1.11,-18.43,;-.59,-22.95,;-.59,-24.49,;-1.93,-22.18,;-3.26,-22.95,;-3.26,-24.49,;-4.6,-25.26,;-5.93,-24.49,;-4.6,-26.8,;-4.6,-22.18,;-4.6,-20.64,;-5.93,-22.95,;-7.25,-22.2,;-7.25,-20.65,;-5.92,-19.89,;-8.59,-19.88,;-8.55,-18.37,;-9.85,-17.56,;-9.81,-16.03,;-7.19,-17.62,;-5.88,-18.43,;-7.16,-16.09,;-5.83,-15.32,;-5.83,-13.78,;-4.49,-16.09,;-4.49,-17.63,;-3.15,-15.32,;-3.17,-13.78,;-4.51,-13.02,;-4.52,-11.47,;-5.85,-10.72,;-7.16,-11.5,;-5.86,-9.17,;-1.82,-13,;-1.84,-11.46,;-.49,-13.77,;.84,-13,;.84,-11.46,;2.18,-10.69,;2.18,-9.15,;3.51,-11.46,;2.18,-13.77,;2.18,-15.31,;3.51,-13,;4.84,-13.77,;4.84,-15.31,;6.18,-16.08,;6.18,-17.62,;7.51,-15.31,;6.18,-13,;6.18,-11.46,;7.52,-13.77,;8.85,-13,;8.85,-11.46,;10.19,-10.69,;10.19,-9.15,;11.53,-8.4,;12.86,-9.16,;14.19,-8.39,;12.86,-10.7,;10.19,-13.77,;10.19,-15.31,;11.51,-12.99,;12.84,-13.76,;12.84,-15.3,;14.18,-16.07,;14.18,-17.61,;15.51,-18.38,;12.84,-18.38,;14.18,-12.99,;14.18,-11.45,;15.52,-13.76,;16.85,-12.99,;16.85,-11.45,;18.19,-10.68,;18.19,-9.14,;19.52,-11.45,;18.19,-13.76,;18.19,-15.3,;19.52,-12.99,;20.85,-13.76,;20.85,-15.3,;22.19,-16.07,;22.19,-17.61,;23.53,-18.38,;24.86,-17.61,;26.19,-18.38,;24.86,-16.07,;22.19,-12.99,;22.19,-11.45,;23.52,-13.76,;24.86,-13.01,;24.86,-11.46,;23.53,-10.69,;26.19,-10.69,;26.2,-9.16,;27.54,-8.4,;27.55,-6.85,;28.89,-6.09,;28.9,-4.55,;30.22,-6.88,;24.87,-8.37,;23.53,-9.13,;24.88,-6.83,;23.55,-6.06,;23.57,-4.54,;24.91,-3.77,;24.91,-2.23,;26.24,-4.54,;22.21,-6.83,;22.21,-8.37,;20.88,-6.06,;19.55,-6.83,;19.55,-8.37,;18.22,-6.06,;16.89,-6.84,;18.22,-4.52,;19.46,-3.61,;18.99,-2.15,;17.45,-2.15,;16.97,-3.61,;15.64,-4.39,;15.66,-5.93,;14.3,-3.64,;13.82,-2.18,;12.28,-2.18,;11.81,-3.64,;13.05,-4.56,;13.05,-6.1,;14.39,-6.87,;11.71,-6.87,;10.38,-6.1,;9.04,-6.87,;9.04,-8.41,;7.71,-6.1,;6.38,-6.87,;6.38,-8.41,;5.04,-9.18,;5.04,-6.1,;5.04,-4.57,;3.71,-6.87,;2.38,-6.1,;2.38,-4.57,;1.04,-3.8,;1.04,-2.26,;-.27,-1.49,;-1.61,-2.25,;-2.94,-1.48,;-1.61,-3.79,;1.04,-6.87,;-.29,-6.1,;1.04,-8.41,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-114(196)81(47-62(10)11)164-119(201)97(68(17)171)166-102(184)70(125)36-42-204-18)118(200)144-51-92(176)146-64(13)99(181)147-65(14)101(183)158-82(48-69-50-137-57-145-69)113(195)163-83(49-91(129)175)104(186)142-53-94(178)151-84(55-169)115(197)148-66(15)100(182)154-75(31-34-89(127)173)107(189)161-80(46-61(8)9)112(194)162-79(45-60(6)7)111(193)156-73(27-22-39-140-124(135)136)105(187)157-76(32-35-90(128)174)108(190)160-78(44-59(4)5)110(192)155-72(26-21-38-139-123(133)134)103(185)141-52-93(177)150-74(30-33-88(126)172)106(188)159-77(43-58(2)3)109(191)149-67(16)120(202)168-41-24-29-87(168)121(203)167-40-23-28-86(167)117(199)143-54-95(179)152-85(56-170)116(198)153-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,185)(H,142,186)(H,143,199)(H,144,200)(H,146,176)(H,147,181)(H,148,197)(H,149,191)(H,150,177)(H,151,178)(H,152,179)(H,153,198)(H,154,182)(H,155,192)(H,156,193)(H,157,187)(H,158,183)(H,159,188)(H,160,190)(H,161,189)(H,162,194)(H,163,195)(H,164,201)(H,165,196)(H,166,184)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67+,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121775 (CHEMBL438036 | [D-Leu7]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,156.156,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,wD:192.194,115.115,46.45,147.147,36.36,4.4,96.96,16.16,26.27,171.173,178.181,132.132,(18.08,-18.33,;18.08,-19.87,;16.75,-20.64,;15.41,-19.87,;16.75,-22.18,;18.08,-22.95,;19.41,-22.17,;19.41,-20.63,;20.75,-22.94,;20.75,-24.48,;19.41,-25.25,;19.41,-26.79,;18.08,-24.48,;22.08,-22.17,;23.41,-22.95,;23.41,-24.49,;24.75,-22.18,;26.08,-22.95,;27.42,-22.17,;27.42,-20.63,;28.76,-22.94,;30.09,-22.17,;28.76,-24.48,;27.42,-25.25,;27.43,-26.79,;26.1,-27.57,;24.75,-20.64,;26.08,-19.87,;23.41,-19.87,;15.41,-22.95,;15.41,-24.49,;14.09,-22.18,;12.75,-22.95,;11.42,-22.18,;11.42,-20.64,;10.08,-22.95,;8.75,-22.18,;8.75,-20.64,;7.41,-22.95,;7.41,-24.49,;6.08,-22.18,;4.75,-22.95,;4.75,-24.49,;3.41,-22.18,;3.41,-20.64,;2.08,-22.95,;.75,-22.18,;.75,-20.64,;-.59,-19.88,;-1.81,-20.82,;-3.08,-19.94,;-2.65,-18.47,;-1.11,-18.43,;-.59,-22.95,;-.59,-24.49,;-1.93,-22.18,;-3.26,-22.95,;-3.26,-24.49,;-4.6,-25.26,;-5.93,-24.49,;-4.6,-26.8,;-4.6,-22.18,;-4.6,-20.64,;-5.93,-22.95,;-7.25,-22.2,;-7.25,-20.65,;-5.92,-19.89,;-8.59,-19.88,;-8.55,-18.37,;-9.85,-17.56,;-9.81,-16.03,;-7.19,-17.62,;-5.88,-18.43,;-7.16,-16.09,;-5.83,-15.32,;-5.83,-13.78,;-4.49,-16.09,;-4.49,-17.63,;-3.15,-15.32,;-3.17,-13.78,;-4.51,-13.02,;-4.52,-11.47,;-5.85,-10.72,;-7.16,-11.5,;-5.86,-9.17,;-1.82,-13,;-1.84,-11.46,;-.49,-13.77,;.84,-13,;.84,-11.46,;2.18,-10.69,;2.18,-9.15,;3.51,-11.46,;2.18,-13.77,;2.18,-15.31,;3.51,-13,;4.84,-13.77,;4.84,-15.31,;6.18,-16.08,;6.18,-17.62,;7.51,-15.31,;6.18,-13,;6.18,-11.46,;7.52,-13.77,;8.85,-13,;8.85,-11.46,;10.19,-10.69,;10.19,-9.15,;11.53,-8.4,;12.86,-9.16,;14.19,-8.39,;12.86,-10.7,;10.19,-13.77,;10.19,-15.31,;11.51,-12.99,;12.84,-13.76,;12.84,-15.3,;14.18,-16.07,;14.18,-17.61,;15.51,-18.38,;12.84,-18.38,;14.18,-12.99,;14.18,-11.45,;15.52,-13.76,;16.85,-12.99,;16.85,-11.45,;18.19,-10.68,;18.19,-9.14,;19.52,-11.45,;18.19,-13.76,;18.19,-15.3,;19.52,-12.99,;20.85,-13.76,;20.85,-15.3,;22.19,-16.07,;22.19,-17.61,;23.53,-18.38,;24.86,-17.61,;26.19,-18.38,;24.86,-16.07,;22.19,-12.99,;22.19,-11.45,;23.52,-13.76,;24.86,-13.01,;24.86,-11.46,;23.53,-10.69,;26.19,-10.69,;26.2,-9.16,;27.54,-8.4,;27.55,-6.85,;28.89,-6.09,;28.9,-4.55,;30.22,-6.88,;24.87,-8.37,;23.53,-9.13,;24.88,-6.83,;23.55,-6.06,;23.57,-4.54,;24.91,-3.77,;24.91,-2.23,;26.24,-4.54,;22.21,-6.83,;22.21,-8.37,;20.88,-6.06,;19.55,-6.83,;18.22,-6.06,;16.89,-6.84,;18.22,-4.52,;19.46,-3.61,;18.99,-2.15,;17.45,-2.15,;16.97,-3.61,;15.64,-4.39,;15.66,-5.93,;14.3,-3.64,;13.82,-2.18,;12.28,-2.18,;11.81,-3.64,;13.05,-4.56,;13.05,-6.1,;14.39,-6.87,;11.71,-6.87,;10.38,-6.1,;9.04,-6.87,;9.04,-8.41,;7.71,-6.1,;6.38,-6.87,;6.38,-8.41,;5.04,-9.18,;5.04,-6.1,;5.04,-4.57,;3.71,-6.87,;2.38,-6.1,;2.38,-4.57,;1.04,-3.8,;1.04,-2.26,;-.27,-1.49,;-1.61,-2.25,;-2.94,-1.48,;-1.61,-3.79,;1.04,-6.87,;-.29,-6.1,;1.04,-8.41,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121810 (CHEMBL409301 | [D-Ala9]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,143.144,wD:132.132,157.157,193.195,115.115,46.45,36.36,148.148,4.4,96.96,16.16,26.27,172.174,179.182,(17.68,-16.63,;17.68,-18.17,;16.35,-18.94,;15.01,-18.17,;16.35,-20.48,;17.68,-21.25,;19.01,-20.48,;19.01,-18.94,;20.35,-21.25,;20.35,-22.79,;19.01,-23.56,;19.01,-25.1,;17.68,-22.79,;21.69,-20.48,;23.02,-21.25,;23.02,-22.79,;24.36,-20.48,;25.69,-21.25,;27.02,-20.48,;27.02,-18.94,;28.36,-21.25,;29.69,-20.48,;28.36,-22.79,;27.02,-23.56,;27.03,-25.1,;25.71,-25.88,;24.36,-18.94,;25.69,-18.17,;23.02,-18.17,;15.01,-21.25,;15.01,-22.79,;13.69,-20.49,;12.36,-21.26,;11.02,-20.49,;11.02,-18.95,;9.68,-21.26,;8.35,-20.49,;8.35,-18.95,;7.01,-21.26,;7.01,-22.8,;5.68,-20.49,;4.35,-21.26,;4.35,-22.8,;3.01,-20.49,;3.01,-18.95,;1.68,-21.26,;.35,-20.49,;.35,-18.95,;-.99,-18.18,;-2.21,-19.12,;-3.48,-18.25,;-3.04,-16.77,;-1.51,-16.73,;-.99,-21.26,;-.99,-22.8,;-2.32,-20.49,;-3.66,-21.26,;-3.66,-22.8,;-5,-23.57,;-6.33,-22.8,;-5,-25.11,;-5,-20.49,;-5,-18.95,;-6.33,-21.26,;-7.65,-20.51,;-7.65,-18.96,;-6.32,-18.19,;-8.99,-18.19,;-8.95,-16.68,;-10.25,-15.87,;-10.2,-14.33,;-7.59,-15.93,;-6.28,-16.74,;-7.55,-14.39,;-6.22,-13.62,;-6.22,-12.08,;-4.88,-14.39,;-4.88,-15.93,;-3.55,-13.62,;-3.57,-12.09,;-4.9,-11.33,;-4.91,-9.78,;-6.25,-9.02,;-7.56,-9.81,;-6.25,-7.48,;-2.22,-11.31,;-2.24,-9.77,;-.89,-12.08,;.44,-11.31,;.44,-9.77,;1.78,-9,;1.78,-7.46,;3.11,-9.77,;1.78,-12.08,;1.78,-13.62,;3.12,-11.3,;4.45,-12.07,;4.45,-13.61,;5.79,-14.38,;5.79,-15.92,;7.12,-13.61,;5.79,-11.3,;5.79,-9.76,;7.12,-12.08,;8.45,-11.31,;8.45,-9.77,;9.79,-9,;9.79,-7.46,;11.13,-6.7,;12.46,-7.47,;13.8,-6.7,;12.47,-9.01,;9.79,-12.08,;9.79,-13.62,;11.11,-11.3,;12.45,-12.07,;12.45,-13.61,;13.79,-14.38,;13.79,-15.92,;15.12,-16.69,;12.45,-16.69,;13.79,-11.3,;13.79,-9.76,;15.12,-12.07,;16.45,-11.3,;16.45,-9.76,;17.79,-8.99,;17.79,-7.45,;19.12,-9.76,;17.79,-12.07,;17.79,-13.61,;19.12,-11.3,;20.45,-12.07,;20.45,-13.61,;21.79,-14.38,;21.79,-15.92,;23.13,-16.69,;24.46,-15.92,;25.8,-16.69,;24.46,-14.38,;21.79,-11.3,;21.79,-9.76,;23.12,-12.07,;24.46,-11.31,;25.79,-12.09,;24.46,-9.77,;23.13,-9,;25.79,-9,;25.8,-7.46,;27.14,-6.7,;27.15,-5.16,;28.49,-4.4,;28.51,-2.86,;29.82,-5.18,;24.47,-6.68,;23.13,-7.44,;24.49,-5.14,;23.16,-4.37,;23.17,-2.84,;24.51,-2.07,;24.51,-.53,;25.84,-2.84,;21.82,-5.14,;21.82,-6.68,;20.48,-4.37,;19.15,-5.14,;17.82,-4.37,;16.49,-5.14,;17.82,-2.83,;19.07,-1.91,;18.59,-.45,;17.05,-.45,;16.57,-1.91,;15.25,-2.7,;15.26,-4.24,;13.9,-1.95,;13.42,-.49,;11.89,-.49,;11.41,-1.95,;12.66,-2.86,;12.66,-4.4,;13.99,-5.17,;11.31,-5.18,;9.98,-4.41,;8.64,-5.18,;8.64,-6.72,;7.31,-4.41,;5.98,-5.18,;5.98,-6.72,;4.64,-7.49,;4.64,-4.41,;4.64,-2.87,;3.32,-5.18,;1.99,-4.41,;1.99,-2.87,;.65,-2.1,;.65,-.56,;-.67,.21,;-2.01,-.56,;-3.34,.21,;-2.01,-2.1,;.65,-5.18,;-.69,-4.41,;.65,-6.72,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)164-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)102(184)158-82(48-69-50-137-57-145-69)114(196)163-83(49-91(129)175)105(187)141-52-93(177)150-84(55-169)116(198)149-67(16)101(183)154-75(31-34-89(127)173)109(191)161-80(46-61(8)9)113(195)162-79(45-60(6)7)112(194)156-73(27-22-39-140-124(135)136)107(189)157-76(32-35-90(128)174)110(192)160-78(44-59(4)5)111(193)155-72(26-21-38-139-123(133)134)106(188)148-66(15)100(182)153-74(30-33-88(126)172)108(190)159-77(43-58(2)3)104(186)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-85(56-170)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,187)(H,142,200)(H,143,201)(H,144,186)(H,146,176)(H,147,181)(H,148,188)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,183)(H,155,193)(H,156,194)(H,157,189)(H,158,184)(H,159,190)(H,160,192)(H,161,191)(H,162,195)(H,163,196)(H,164,202)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66+,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121796 (CHEMBL414312 | [Ala16]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:84.84,79.80,74.75,68.68,120.120,56.56,41.41,100.100,2.2,8.12,182.184,20.20,wD:128.128,152.152,46.45,188.190,111.111,36.36,143.143,4.4,16.16,26.27,92.92,167.169,174.177,(18.35,-19.21,;18.35,-20.75,;17.02,-21.52,;15.68,-20.75,;17.02,-23.06,;18.35,-23.83,;19.68,-23.06,;19.68,-21.52,;21.02,-23.83,;21.02,-25.37,;19.68,-26.14,;19.68,-27.68,;18.35,-25.37,;22.36,-23.06,;23.69,-23.83,;23.69,-25.37,;25.03,-23.06,;26.36,-23.83,;27.69,-23.06,;27.69,-21.52,;29.03,-23.83,;30.36,-23.06,;29.03,-25.37,;27.69,-26.14,;27.7,-27.68,;26.38,-28.46,;25.03,-21.52,;26.36,-20.75,;23.69,-20.75,;15.68,-23.83,;15.68,-25.37,;14.36,-23.07,;13.03,-23.84,;11.69,-23.07,;11.69,-21.53,;10.35,-23.84,;9.02,-23.07,;9.02,-21.53,;7.68,-23.84,;7.68,-25.38,;6.35,-23.07,;5.02,-23.84,;5.02,-25.38,;3.68,-23.07,;3.68,-21.53,;2.35,-23.84,;1.02,-23.07,;1.02,-21.53,;-.32,-20.76,;-1.54,-21.7,;-2.81,-20.83,;-2.37,-19.35,;-.84,-19.31,;-.32,-23.84,;-.32,-25.38,;-1.65,-23.07,;-2.98,-23.84,;-2.98,-25.38,;-4.32,-26.15,;-5.66,-25.38,;-4.32,-27.69,;-4.32,-23.07,;-4.32,-21.53,;-5.66,-23.84,;-6.98,-23.09,;-6.98,-21.54,;-5.65,-20.77,;-8.32,-20.77,;-8.28,-19.26,;-9.57,-18.45,;-9.53,-16.91,;-6.92,-18.51,;-5.61,-19.32,;-6.88,-16.98,;-5.55,-16.21,;-5.55,-14.67,;-4.21,-16.98,;-4.21,-18.52,;-2.88,-16.2,;-2.9,-14.67,;-4.23,-13.91,;-1.55,-13.89,;-1.57,-12.35,;-.22,-14.66,;1.11,-13.89,;1.11,-12.35,;2.45,-11.58,;2.45,-10.04,;3.78,-12.35,;2.45,-14.66,;2.45,-16.2,;3.79,-13.89,;5.12,-14.66,;5.12,-16.2,;6.46,-16.97,;6.46,-18.51,;7.79,-16.2,;6.46,-13.89,;6.46,-12.35,;7.79,-14.66,;9.12,-13.89,;9.12,-12.35,;10.46,-11.58,;10.46,-10.04,;11.8,-9.28,;13.13,-10.05,;14.47,-9.28,;13.14,-11.59,;10.46,-14.66,;10.46,-16.2,;11.79,-13.88,;13.12,-14.65,;13.12,-16.19,;14.46,-16.96,;14.46,-18.5,;15.79,-19.27,;13.12,-19.27,;14.46,-13.88,;14.46,-12.34,;15.79,-14.65,;17.12,-13.88,;17.12,-12.34,;18.46,-11.57,;18.46,-10.03,;19.79,-12.34,;18.46,-14.65,;18.46,-16.19,;19.79,-13.88,;21.12,-14.65,;21.12,-16.19,;22.46,-16.96,;22.46,-18.5,;23.8,-19.27,;25.13,-18.5,;26.47,-19.27,;25.13,-16.96,;22.46,-13.88,;22.46,-12.34,;23.79,-14.65,;25.13,-13.89,;25.13,-12.35,;23.8,-11.58,;26.46,-11.58,;26.47,-10.04,;27.81,-9.28,;27.82,-7.74,;29.16,-6.98,;29.18,-5.44,;30.49,-7.77,;25.14,-9.26,;23.8,-10.02,;25.16,-7.72,;23.83,-6.95,;23.84,-5.43,;25.18,-4.66,;25.18,-3.12,;26.51,-5.43,;22.49,-7.72,;22.49,-9.26,;21.15,-6.95,;19.82,-7.72,;18.49,-6.95,;17.16,-7.72,;18.49,-5.41,;19.74,-4.5,;19.26,-3.04,;17.72,-3.04,;17.24,-4.5,;15.92,-5.28,;15.93,-6.82,;14.57,-4.53,;14.1,-3.07,;12.56,-3.07,;12.08,-4.53,;13.33,-5.44,;13.33,-6.98,;14.66,-7.75,;11.98,-7.76,;10.65,-6.99,;9.31,-7.76,;9.31,-9.3,;7.98,-6.99,;6.65,-7.76,;6.65,-9.3,;5.31,-10.07,;5.31,-6.99,;5.31,-5.45,;3.99,-7.76,;2.66,-6.99,;2.66,-5.45,;1.32,-4.68,;1.32,-3.14,;-0,-2.37,;-1.34,-3.14,;-2.67,-2.37,;-1.34,-4.68,;1.32,-7.76,;-.02,-6.99,;1.32,-9.3,)| Show InChI InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-49-89(171)143-63(13)97(177)144-66(16)100(180)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)148-82(54-165)113(193)146-64(14)98(178)145-65(15)99(179)154-76(42-58(4)5)110(190)158-78(44-60(8)9)109(189)152-72(27-22-37-136-121(131)132)105(185)153-74(31-33-87(124)169)107(187)157-77(43-59(6)7)108(188)151-71(26-21-36-135-120(129)130)102(182)137-50-90(172)147-73(30-32-86(123)168)106(186)156-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)149-83(55-166)114(194)150-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,171)(H,144,177)(H,145,178)(H,146,193)(H,147,172)(H,148,173)(H,149,174)(H,150,194)(H,151,188)(H,152,189)(H,153,185)(H,154,179)(H,155,180)(H,156,186)(H,157,187)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.5 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121815 (CHEMBL410480 | [Ala6]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,164.165,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,172.174,179.182,(17.34,-16.23,;17.34,-17.77,;16.01,-18.54,;14.67,-17.77,;16.01,-20.08,;17.34,-20.85,;18.67,-20.08,;18.67,-18.54,;20.01,-20.85,;20.01,-22.39,;18.67,-23.16,;18.67,-24.7,;17.34,-22.39,;21.34,-20.08,;22.67,-20.85,;22.67,-22.39,;24.01,-20.08,;25.34,-20.85,;26.68,-20.07,;26.68,-18.53,;28.02,-20.84,;29.35,-20.07,;28.02,-22.39,;26.68,-23.15,;26.69,-24.7,;25.37,-25.47,;24.01,-18.54,;25.34,-17.77,;22.67,-17.77,;14.67,-20.85,;14.67,-22.39,;13.34,-20.08,;12.01,-20.85,;10.67,-20.08,;10.67,-18.54,;9.34,-20.86,;8.01,-20.09,;8.01,-18.55,;6.67,-20.86,;6.67,-22.4,;5.34,-20.08,;4.01,-20.85,;4.01,-22.39,;2.67,-20.08,;2.67,-18.54,;1.33,-20.86,;0,-20.09,;0,-18.55,;-1.34,-17.78,;-2.56,-18.72,;-3.83,-17.84,;-3.39,-16.37,;-1.85,-16.33,;-1.34,-20.86,;-1.34,-22.4,;-2.67,-20.08,;-4,-20.85,;-4,-22.39,;-5.34,-23.16,;-6.67,-22.39,;-5.34,-24.7,;-5.34,-20.08,;-5.34,-18.54,;-6.67,-20.86,;-8,-20.1,;-8,-18.55,;-6.66,-17.79,;-9.33,-17.78,;-9.3,-16.27,;-10.59,-15.46,;-10.55,-13.93,;-7.94,-15.52,;-6.63,-16.33,;-7.9,-13.99,;-6.57,-13.22,;-6.57,-11.68,;-5.23,-13.99,;-5.23,-15.53,;-3.9,-13.22,;-3.91,-11.68,;-5.25,-10.92,;-5.26,-9.37,;-6.59,-8.62,;-7.91,-9.4,;-6.6,-7.07,;-2.57,-10.9,;-2.59,-9.36,;-1.23,-11.67,;.1,-10.9,;.1,-9.36,;1.44,-8.59,;1.44,-7.05,;2.77,-9.36,;1.44,-11.67,;1.44,-13.21,;2.77,-10.9,;4.1,-11.67,;4.1,-13.21,;5.44,-13.98,;5.44,-15.52,;6.77,-13.21,;5.44,-10.9,;5.44,-9.36,;6.77,-11.67,;8.11,-10.9,;8.11,-9.36,;9.44,-8.59,;9.44,-7.05,;10.79,-6.3,;12.12,-7.06,;13.45,-6.29,;12.12,-8.6,;9.44,-11.67,;9.44,-13.21,;10.77,-10.89,;12.1,-11.66,;12.1,-13.2,;13.44,-13.97,;13.44,-15.51,;14.77,-16.28,;12.1,-16.28,;13.44,-10.89,;13.44,-9.35,;14.77,-11.66,;16.11,-10.89,;16.11,-9.35,;17.44,-8.58,;17.44,-7.04,;18.78,-9.35,;17.44,-11.66,;17.44,-13.2,;18.78,-10.89,;20.11,-11.66,;20.11,-13.2,;21.45,-13.97,;21.45,-15.51,;22.79,-16.28,;24.12,-15.51,;25.45,-16.28,;24.12,-13.97,;21.45,-10.89,;21.45,-9.35,;22.78,-11.66,;24.12,-10.91,;24.12,-9.36,;22.79,-8.59,;25.45,-8.59,;25.46,-7.06,;26.8,-6.3,;26.81,-4.75,;28.15,-3.99,;28.16,-2.45,;29.48,-4.78,;24.13,-6.27,;22.79,-7.03,;24.14,-4.73,;22.81,-3.96,;22.83,-2.44,;24.17,-1.67,;24.17,-.13,;25.5,-2.44,;21.47,-4.73,;21.47,-6.27,;20.14,-3.96,;18.81,-4.73,;18.81,-6.27,;17.48,-3.96,;16.15,-4.74,;17.48,-2.42,;18.72,-1.51,;18.25,-.05,;16.71,-.05,;16.23,-1.51,;14.9,-2.29,;14.92,-3.83,;13.56,-1.54,;13.08,-.08,;11.54,-.08,;11.06,-1.54,;12.31,-2.46,;12.31,-4,;13.65,-4.76,;10.97,-4.77,;9.64,-4,;8.3,-4.77,;8.3,-6.31,;6.97,-4,;5.64,-4.77,;5.64,-6.31,;4.3,-7.08,;4.3,-4,;4.3,-2.46,;2.97,-4.77,;1.64,-4,;1.64,-2.46,;.3,-1.69,;.3,-.15,;-1.02,.62,;-2.35,-.15,;-3.69,.62,;-2.35,-1.69,;.3,-4.77,;-1.03,-4,;.3,-6.31,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-114(196)81(47-62(10)11)164-119(201)97(68(17)171)166-102(184)70(125)36-42-204-18)118(200)144-51-92(176)146-64(13)99(181)147-65(14)101(183)158-82(48-69-50-137-57-145-69)113(195)163-83(49-91(129)175)104(186)142-53-94(178)151-84(55-169)115(197)148-66(15)100(182)154-75(31-34-89(127)173)107(189)161-80(46-61(8)9)112(194)162-79(45-60(6)7)111(193)156-73(27-22-39-140-124(135)136)105(187)157-76(32-35-90(128)174)108(190)160-78(44-59(4)5)110(192)155-72(26-21-38-139-123(133)134)103(185)141-52-93(177)150-74(30-33-88(126)172)106(188)159-77(43-58(2)3)109(191)149-67(16)120(202)168-41-24-29-87(168)121(203)167-40-23-28-86(167)117(199)143-54-95(179)152-85(56-170)116(198)153-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,185)(H,142,186)(H,143,199)(H,144,200)(H,146,176)(H,147,181)(H,148,197)(H,149,191)(H,150,177)(H,151,178)(H,152,179)(H,153,198)(H,154,182)(H,155,192)(H,156,193)(H,157,187)(H,158,183)(H,159,188)(H,160,190)(H,161,189)(H,162,194)(H,163,195)(H,164,201)(H,165,196)(H,166,184)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121766 (CHEMBL410816 | [D-Arg1]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(N)=O |wU:74.75,124.124,68.68,192.194,56.56,41.41,104.104,2.2,186.188,8.12,88.88,20.20,79.79,wD:156.156,115.115,147.147,46.45,36.36,4.4,96.96,16.16,26.27,132.132,171.173,178.181,(18.14,-16.31,;18.14,-17.85,;16.81,-18.62,;15.47,-17.85,;16.81,-20.16,;18.14,-20.93,;19.48,-20.16,;19.48,-18.62,;20.82,-20.93,;20.82,-22.47,;19.48,-23.24,;19.48,-24.78,;18.15,-22.47,;22.15,-20.16,;23.48,-20.93,;23.48,-22.47,;24.82,-20.16,;26.15,-20.93,;27.48,-20.16,;27.48,-18.62,;28.82,-20.93,;30.16,-20.16,;28.82,-22.47,;27.48,-23.24,;27.49,-24.78,;26.17,-25.55,;24.82,-18.62,;26.15,-17.85,;23.48,-17.85,;15.47,-20.93,;15.47,-22.47,;14.15,-20.16,;12.82,-20.93,;11.48,-20.16,;11.48,-18.62,;10.15,-20.94,;8.82,-20.17,;8.82,-18.63,;7.48,-20.94,;7.48,-22.48,;6.14,-20.16,;4.81,-20.93,;4.81,-22.47,;3.47,-20.16,;3.47,-18.62,;2.14,-20.94,;.81,-20.17,;.81,-18.63,;-.53,-17.86,;-1.75,-18.8,;-3.02,-17.92,;-2.58,-16.45,;-1.05,-16.41,;-.53,-20.94,;-.53,-22.48,;-1.86,-20.16,;-3.19,-20.93,;-3.19,-22.47,;-4.53,-23.24,;-5.86,-22.47,;-4.53,-24.78,;-4.53,-20.16,;-4.53,-18.62,;-5.87,-20.94,;-7.19,-20.18,;-7.19,-18.64,;-5.86,-17.87,;-8.52,-17.86,;-8.49,-16.35,;-9.78,-15.54,;-9.74,-14.01,;-7.13,-15.61,;-5.82,-16.41,;-7.09,-14.07,;-5.76,-13.3,;-5.76,-11.76,;-4.42,-14.07,;-4.42,-15.61,;-3.09,-13.3,;-3.1,-11.76,;-4.44,-11,;-4.45,-9.45,;-5.79,-8.7,;-7.1,-9.48,;-5.79,-7.15,;-1.76,-10.98,;-1.78,-9.44,;-.43,-11.75,;.9,-10.98,;.9,-9.44,;2.24,-8.67,;2.24,-7.13,;3.58,-9.44,;2.24,-11.75,;2.24,-13.29,;3.58,-10.98,;4.91,-11.75,;4.91,-13.29,;6.25,-14.06,;6.25,-15.6,;7.58,-13.29,;6.25,-10.98,;6.25,-9.44,;7.58,-11.75,;8.91,-10.98,;8.91,-9.44,;10.25,-8.67,;10.25,-7.13,;11.59,-6.38,;12.93,-7.15,;14.26,-6.38,;12.93,-8.68,;10.25,-11.75,;10.25,-13.29,;11.58,-10.97,;12.91,-11.74,;12.91,-13.28,;14.25,-14.05,;14.25,-15.59,;15.58,-16.36,;12.91,-16.36,;14.25,-10.97,;14.25,-9.43,;15.58,-11.74,;16.91,-10.97,;16.91,-9.43,;18.25,-8.66,;18.25,-7.12,;19.58,-9.43,;18.25,-11.74,;18.25,-13.28,;19.58,-10.97,;20.91,-11.74,;20.91,-13.28,;22.25,-14.05,;22.25,-15.59,;23.59,-16.36,;24.92,-15.59,;26.26,-16.36,;24.93,-14.05,;22.25,-10.97,;22.25,-9.43,;23.59,-11.74,;24.92,-10.99,;24.93,-9.44,;23.59,-8.67,;26.25,-8.67,;26.27,-7.14,;27.6,-6.38,;27.61,-4.83,;28.95,-4.07,;28.97,-2.53,;30.28,-4.86,;24.93,-6.35,;23.6,-7.11,;24.95,-4.81,;23.62,-4.04,;23.63,-2.52,;24.97,-1.75,;24.97,-.21,;26.3,-2.52,;22.28,-4.81,;22.28,-6.35,;20.95,-4.04,;19.61,-4.81,;18.29,-4.04,;16.96,-4.82,;18.28,-2.5,;19.53,-1.59,;19.05,-.13,;17.51,-.13,;17.04,-1.59,;15.71,-2.37,;15.72,-3.91,;14.36,-1.62,;13.89,-.16,;12.35,-.16,;11.87,-1.62,;13.12,-2.54,;13.12,-4.08,;14.45,-4.85,;11.78,-4.86,;10.45,-4.09,;9.11,-4.86,;9.11,-6.4,;7.77,-4.09,;6.44,-4.86,;6.44,-6.4,;5.1,-7.17,;5.1,-4.09,;5.1,-2.55,;3.78,-4.86,;2.45,-4.09,;2.45,-2.55,;1.11,-1.78,;1.11,-.24,;-.21,.53,;-1.55,-.23,;-2.88,.54,;-1.55,-1.77,;1.11,-4.86,;-.23,-4.08,;1.11,-6.4,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121765 (CHEMBL437464 | [Ala13]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,118.118,56.56,41.41,104.105,2.2,8.12,180.182,88.88,20.20,wD:126.126,150.150,46.45,186.188,109.109,36.36,4.4,141.141,96.96,16.16,26.27,165.167,172.175,(18.41,-20.06,;18.41,-21.6,;17.08,-22.37,;15.74,-21.6,;17.08,-23.91,;18.41,-24.68,;19.74,-23.91,;19.74,-22.37,;21.08,-24.68,;21.08,-26.22,;19.74,-26.99,;19.74,-28.53,;18.41,-26.22,;22.41,-23.91,;23.74,-24.68,;23.74,-26.22,;25.08,-23.91,;26.41,-24.68,;27.75,-23.91,;27.75,-22.37,;29.09,-24.68,;30.42,-23.91,;29.09,-26.22,;27.75,-26.99,;27.76,-28.53,;26.43,-29.3,;25.08,-22.37,;26.41,-21.6,;23.74,-21.6,;15.74,-24.68,;15.74,-26.22,;14.41,-23.91,;13.08,-24.68,;11.74,-23.91,;11.74,-22.37,;10.41,-24.69,;9.08,-23.92,;9.08,-22.38,;7.74,-24.69,;7.74,-26.23,;6.41,-23.91,;5.08,-24.68,;5.08,-26.22,;3.74,-23.91,;3.74,-22.37,;2.4,-24.69,;1.07,-23.92,;1.07,-22.38,;-.27,-21.61,;-1.49,-22.55,;-2.76,-21.67,;-2.32,-20.2,;-.78,-20.16,;-.27,-24.69,;-.27,-26.23,;-1.6,-23.91,;-2.93,-24.68,;-2.93,-26.22,;-4.27,-26.99,;-5.6,-26.22,;-4.27,-28.53,;-4.27,-23.91,;-4.27,-22.37,;-5.6,-24.69,;-6.93,-23.93,;-6.93,-22.39,;-5.59,-21.62,;-8.26,-21.61,;-8.23,-20.1,;-9.52,-19.29,;-9.48,-17.76,;-6.87,-19.36,;-5.56,-20.16,;-6.83,-17.82,;-5.5,-17.05,;-5.5,-15.51,;-4.16,-17.82,;-4.16,-19.36,;-2.83,-17.05,;-2.84,-15.51,;-4.18,-14.75,;-4.19,-13.2,;-5.52,-12.45,;-6.84,-13.23,;-5.53,-10.9,;-1.5,-14.73,;-1.52,-13.19,;-.16,-15.5,;1.17,-14.73,;1.17,-13.19,;2.51,-12.42,;2.51,-10.88,;3.84,-13.19,;2.51,-15.5,;2.51,-17.04,;3.84,-14.73,;5.17,-15.5,;5.17,-17.04,;6.51,-17.81,;6.51,-19.35,;7.84,-17.04,;6.51,-14.73,;6.51,-13.19,;7.84,-15.5,;9.17,-14.73,;9.17,-13.19,;10.51,-15.5,;10.51,-17.04,;11.84,-14.72,;13.17,-15.49,;13.17,-17.03,;14.51,-17.8,;14.51,-19.34,;15.84,-20.11,;13.17,-20.11,;14.51,-14.72,;14.51,-13.18,;15.84,-15.49,;17.17,-14.72,;17.17,-13.18,;18.51,-12.41,;18.51,-10.87,;19.84,-13.18,;18.51,-15.49,;18.51,-17.03,;19.85,-14.72,;21.18,-15.49,;21.18,-17.03,;22.52,-17.8,;22.52,-19.34,;23.85,-20.11,;25.19,-19.34,;26.52,-20.11,;25.19,-17.8,;22.52,-14.72,;22.52,-13.18,;23.85,-15.49,;25.19,-14.74,;25.19,-13.19,;23.85,-12.42,;26.51,-12.42,;26.53,-10.89,;27.87,-10.13,;27.88,-8.58,;29.22,-7.82,;29.23,-6.29,;30.55,-8.61,;25.2,-10.1,;23.86,-10.86,;25.21,-8.56,;23.88,-7.79,;23.89,-6.27,;25.23,-5.5,;25.23,-3.96,;26.56,-6.27,;22.54,-8.56,;22.54,-10.1,;21.21,-7.79,;19.88,-8.56,;18.55,-7.79,;17.22,-8.57,;18.55,-6.25,;19.79,-5.34,;19.32,-3.88,;17.78,-3.88,;17.3,-5.34,;15.97,-6.12,;15.99,-7.66,;14.63,-5.37,;14.15,-3.91,;12.61,-3.91,;12.13,-5.37,;13.38,-6.29,;13.38,-7.83,;14.71,-8.6,;12.04,-8.61,;10.71,-7.84,;9.37,-8.61,;9.37,-10.15,;8.03,-7.84,;6.7,-8.61,;6.7,-10.15,;5.36,-10.92,;5.36,-7.84,;5.36,-6.3,;4.04,-8.61,;2.71,-7.84,;2.71,-6.3,;1.37,-5.53,;1.37,-3.99,;.05,-3.22,;-1.28,-3.98,;-2.62,-3.21,;-1.29,-5.52,;1.37,-8.61,;.04,-7.83,;1.37,-10.15,)| Show InChI InChI=1S/C120H205N41O35S/c1-19-61(12)94(158-112(190)78(44-60(10)11)157-117(195)95(66(17)164)159-101(179)68(121)34-39-197-18)116(194)137-48-89(169)140-62(13)97(175)141-63(14)100(178)151-79(45-67-47-131-55-139-67)111(189)156-80(46-88(125)168)104(182)135-50-91(171)145-81(53-162)113(191)143-65(16)99(177)149-73(30-33-87(124)167)107(185)154-77(43-59(8)9)110(188)155-75(41-57(4)5)108(186)142-64(15)98(176)148-72(29-32-86(123)166)106(184)153-76(42-58(6)7)109(187)150-70(25-21-36-133-120(129)130)102(180)134-49-90(170)144-71(28-31-85(122)165)105(183)152-74(40-56(2)3)103(181)138-52-93(173)160-37-23-27-84(160)118(196)161-38-22-26-83(161)115(193)136-51-92(172)146-82(54-163)114(192)147-69(96(126)174)24-20-35-132-119(127)128/h47,55-66,68-84,94-95,162-164H,19-46,48-54,121H2,1-18H3,(H2,122,165)(H2,123,166)(H2,124,167)(H2,125,168)(H2,126,174)(H,131,139)(H,134,180)(H,135,182)(H,136,193)(H,137,194)(H,138,181)(H,140,169)(H,141,175)(H,142,186)(H,143,191)(H,144,170)(H,145,171)(H,146,172)(H,147,192)(H,148,176)(H,149,177)(H,150,187)(H,151,178)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,189)(H,157,195)(H,158,190)(H,159,179)(H4,127,128,132)(H4,129,130,133)/t61-,62-,63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.70 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121803 (CHEMBL265404 | [Ala3]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,182.185,(16.59,-14.26,;16.59,-15.8,;15.25,-16.57,;13.92,-15.8,;15.25,-18.11,;16.59,-18.88,;17.92,-18.11,;17.92,-16.57,;19.26,-18.88,;19.26,-20.42,;17.92,-21.19,;17.92,-22.73,;16.59,-20.42,;20.59,-18.11,;21.92,-18.88,;21.92,-20.42,;23.26,-18.11,;24.59,-18.88,;25.92,-18.11,;25.92,-16.57,;27.27,-18.88,;28.6,-18.11,;27.27,-20.42,;25.92,-21.19,;25.93,-22.73,;24.61,-23.51,;23.26,-16.57,;24.59,-15.8,;21.92,-15.8,;13.92,-18.88,;13.92,-20.42,;12.59,-18.12,;11.26,-18.89,;9.92,-18.12,;9.92,-16.58,;8.59,-18.89,;7.26,-18.12,;7.26,-16.58,;5.92,-18.89,;5.92,-20.43,;4.59,-18.12,;3.25,-18.89,;3.25,-20.43,;1.92,-18.12,;1.92,-16.58,;.58,-18.89,;-.75,-18.12,;-.75,-16.58,;-2.09,-15.81,;-3.31,-16.75,;-4.58,-15.87,;-4.14,-14.4,;-2.6,-14.36,;-2.09,-18.89,;-2.09,-20.43,;-3.42,-18.12,;-4.75,-18.89,;-4.75,-20.43,;-6.09,-21.2,;-7.42,-20.43,;-6.09,-22.74,;-6.09,-18.12,;-6.09,-16.58,;-7.42,-18.89,;-8.75,-18.13,;-8.75,-16.59,;-7.41,-15.82,;-10.08,-15.82,;-10.05,-14.3,;-11.34,-13.5,;-11.3,-11.96,;-8.69,-13.56,;-7.38,-14.36,;-8.65,-12.02,;-7.32,-11.25,;-7.32,-9.71,;-5.98,-12.02,;-5.98,-13.56,;-4.65,-11.25,;-4.66,-9.71,;-6,-8.95,;-6.01,-7.41,;-7.34,-6.65,;-8.66,-7.43,;-7.35,-5.11,;-3.32,-8.94,;-3.34,-7.4,;-1.98,-9.7,;-.65,-8.93,;-.65,-7.39,;.69,-6.62,;.69,-5.08,;2.02,-7.39,;.69,-9.7,;.69,-11.24,;2.02,-8.93,;3.35,-9.7,;3.35,-11.24,;4.69,-12.01,;4.69,-13.55,;6.02,-11.24,;4.69,-8.93,;4.69,-7.39,;6.02,-9.7,;7.35,-8.93,;7.35,-7.39,;8.69,-6.62,;8.69,-5.08,;10.03,-4.33,;11.37,-5.1,;12.7,-4.33,;11.37,-6.64,;8.69,-9.7,;8.69,-11.24,;10.02,-8.92,;11.35,-9.69,;11.35,-11.23,;12.69,-12,;12.69,-13.54,;14.02,-14.31,;11.35,-14.31,;12.69,-8.92,;12.69,-7.38,;14.02,-9.69,;15.35,-8.92,;15.35,-7.38,;16.69,-6.61,;16.69,-5.07,;18.02,-7.38,;16.69,-9.69,;16.69,-11.23,;18.02,-8.92,;19.36,-9.69,;19.36,-11.23,;20.69,-12,;20.69,-13.54,;22.03,-14.31,;23.37,-13.54,;24.7,-14.31,;23.37,-12.01,;20.69,-8.92,;20.69,-7.38,;22.03,-9.69,;23.37,-8.94,;23.37,-7.39,;22.03,-6.63,;24.69,-6.63,;24.71,-5.09,;26.05,-4.33,;26.06,-2.78,;27.4,-2.02,;27.41,-.49,;28.73,-2.81,;23.38,-4.3,;22.04,-5.06,;23.39,-2.76,;22.06,-1.99,;22.07,-.47,;23.41,.3,;23.41,1.84,;24.74,-.47,;20.72,-2.76,;20.72,-4.3,;19.39,-1.99,;18.06,-2.76,;16.73,-1.99,;15.4,-2.77,;16.72,-.45,;17.97,.46,;17.49,1.92,;15.95,1.92,;15.48,.46,;14.15,-.33,;14.17,-1.87,;12.81,.42,;12.33,1.88,;10.79,1.88,;10.31,.42,;11.56,-.49,;11.56,-2.03,;12.89,-2.8,;10.22,-2.81,;8.89,-2.04,;8.89,-.5,;7.55,-2.81,;7.55,-4.35,;6.21,-2.04,;4.88,-2.81,;4.88,-4.35,;3.54,-5.12,;3.54,-2.04,;3.54,-.5,;2.22,-2.81,;.89,-2.04,;.89,-.5,;-.45,.27,;-.45,1.81,;-1.77,2.58,;-3.1,1.81,;-4.44,2.58,;-3.11,.28,;-.45,-2.81,;-1.78,-2.04,;-.45,-4.35,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)163-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)101(183)157-82(48-69-50-137-57-145-69)114(196)162-83(49-91(129)175)106(188)142-53-94(178)151-84(55-169)116(198)148-66(15)100(182)153-75(31-34-89(127)173)109(191)160-80(46-61(8)9)113(195)161-79(45-60(6)7)112(194)155-73(27-22-39-140-124(135)136)107(189)156-76(32-35-90(128)174)110(192)159-78(44-59(4)5)111(193)154-72(26-21-38-139-123(133)134)104(186)141-52-93(177)150-74(30-33-88(126)172)108(190)158-77(43-58(2)3)105(187)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)149-67(16)102(184)164-85(56-170)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,186)(H,142,188)(H,143,201)(H,144,187)(H,146,176)(H,147,181)(H,148,198)(H,149,200)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,189)(H,157,183)(H,158,190)(H,159,192)(H,160,191)(H,161,195)(H,162,196)(H,163,202)(H,164,184)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121790 (CHEMBL409456 | [Ala1]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(N)=O |wU:79.79,74.75,124.124,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,wD:156.156,192.195,115.115,46.45,147.147,36.36,4.4,96.96,16.16,26.27,171.173,178.181,132.132,(17.79,-12.87,;17.79,-14.41,;16.46,-15.18,;15.12,-14.41,;16.46,-16.72,;17.79,-17.49,;19.12,-16.72,;19.12,-15.18,;20.46,-17.49,;20.46,-19.03,;19.12,-19.8,;19.12,-21.34,;17.79,-19.03,;21.79,-16.72,;23.13,-17.49,;23.13,-19.03,;24.47,-16.72,;25.8,-17.49,;27.13,-16.72,;27.13,-15.18,;28.47,-17.49,;29.8,-16.72,;28.47,-19.03,;27.13,-19.8,;27.14,-21.34,;25.82,-22.12,;24.47,-15.18,;25.8,-14.41,;23.13,-14.41,;15.12,-17.49,;15.12,-19.03,;13.8,-16.73,;12.47,-17.5,;11.13,-16.73,;11.13,-15.19,;9.79,-17.5,;8.46,-16.73,;8.46,-15.19,;7.12,-17.5,;7.12,-19.04,;5.79,-16.73,;4.46,-17.5,;4.46,-19.04,;3.12,-16.73,;3.12,-15.19,;1.79,-17.5,;.46,-16.73,;.46,-15.19,;-.88,-14.42,;-2.1,-15.36,;-3.37,-14.49,;-2.94,-13.01,;-1.4,-12.97,;-.88,-17.5,;-.88,-19.04,;-2.22,-16.73,;-3.55,-17.5,;-3.55,-19.04,;-4.89,-19.81,;-6.22,-19.04,;-4.89,-21.35,;-4.89,-16.73,;-4.89,-15.19,;-6.22,-17.5,;-7.54,-16.75,;-7.54,-15.2,;-6.21,-14.43,;-8.88,-14.43,;-8.85,-12.92,;-10.14,-12.11,;-10.1,-10.57,;-7.48,-12.17,;-6.17,-12.98,;-7.45,-10.63,;-6.12,-9.86,;-6.12,-8.32,;-4.78,-10.63,;-4.78,-12.17,;-3.44,-9.86,;-3.46,-8.33,;-4.8,-7.57,;-4.81,-6.02,;-6.14,-5.26,;-7.45,-6.05,;-6.15,-3.72,;-2.11,-7.55,;-2.13,-6.01,;-.78,-8.32,;.55,-7.55,;.55,-6.01,;1.89,-5.24,;1.89,-3.7,;3.22,-6.01,;1.89,-8.32,;1.89,-9.86,;3.22,-7.54,;4.55,-8.31,;4.55,-9.85,;5.89,-10.62,;5.89,-12.16,;7.22,-9.85,;5.89,-7.54,;5.89,-6,;7.23,-8.32,;8.56,-7.55,;8.56,-6.01,;9.9,-5.24,;9.9,-3.7,;11.24,-2.94,;12.57,-3.71,;13.9,-2.94,;12.57,-5.25,;9.9,-8.32,;9.9,-9.86,;11.22,-7.54,;12.55,-8.31,;12.55,-9.85,;13.89,-10.62,;13.89,-12.16,;15.22,-12.93,;12.55,-12.93,;13.89,-7.54,;13.89,-6,;15.23,-8.31,;16.56,-7.54,;16.56,-6,;17.9,-5.23,;17.9,-3.69,;19.23,-6,;17.9,-8.31,;17.9,-9.85,;19.23,-7.54,;20.56,-8.31,;20.56,-9.85,;21.9,-10.62,;21.9,-12.16,;23.24,-12.93,;24.57,-12.16,;25.9,-12.93,;24.57,-10.62,;21.9,-7.54,;21.9,-6,;23.23,-8.31,;24.57,-7.55,;24.57,-6.01,;23.24,-5.24,;25.9,-5.24,;25.91,-3.7,;27.25,-2.94,;27.26,-1.4,;28.6,-.64,;28.61,.9,;29.93,-1.42,;24.58,-2.92,;23.24,-3.68,;24.59,-1.38,;23.26,-.61,;23.28,.92,;24.62,1.69,;24.62,3.23,;25.95,.92,;21.92,-1.38,;21.92,-2.92,;20.59,-.61,;19.26,-1.38,;17.93,-.61,;16.6,-1.38,;17.93,.93,;19.18,1.85,;18.7,3.31,;17.16,3.31,;16.68,1.85,;15.35,1.06,;15.37,-.48,;14.01,1.81,;13.53,3.27,;11.99,3.27,;11.52,1.81,;12.76,.9,;12.76,-.64,;14.1,-1.41,;11.42,-1.42,;10.09,-.65,;8.75,-1.42,;8.75,-2.96,;7.42,-.65,;6.09,-1.42,;6.09,-2.96,;4.75,-3.73,;4.75,-.65,;4.75,.89,;3.42,-1.42,;2.09,-.65,;2.09,.89,;.75,-1.42,;-.58,-.65,;.75,-2.96,)| Show InChI InChI=1S/C120H205N41O35S/c1-19-61(12)94(158-112(190)78(44-60(10)11)157-117(195)95(66(17)164)159-100(178)68(121)34-39-197-18)116(194)137-48-89(169)140-63(14)97(175)142-64(15)99(177)151-79(45-67-47-131-55-139-67)111(189)156-80(46-88(125)168)103(181)135-50-91(171)146-82(54-163)114(192)143-65(16)98(176)147-72(29-32-86(123)166)106(184)154-77(43-59(8)9)110(188)155-76(42-58(6)7)109(187)149-70(25-21-36-133-120(129)130)104(182)150-73(30-33-87(124)167)107(185)153-75(41-57(4)5)108(186)148-69(24-20-35-132-119(127)128)101(179)134-49-90(170)144-71(28-31-85(122)165)105(183)152-74(40-56(2)3)102(180)138-52-93(173)160-37-23-27-84(160)118(196)161-38-22-26-83(161)115(193)136-51-92(172)145-81(53-162)113(191)141-62(13)96(126)174/h47,55-66,68-84,94-95,162-164H,19-46,48-54,121H2,1-18H3,(H2,122,165)(H2,123,166)(H2,124,167)(H2,125,168)(H2,126,174)(H,131,139)(H,134,179)(H,135,181)(H,136,193)(H,137,194)(H,138,180)(H,140,169)(H,141,191)(H,142,175)(H,143,192)(H,144,170)(H,145,172)(H,146,171)(H,147,176)(H,148,186)(H,149,187)(H,150,182)(H,151,177)(H,152,183)(H,153,185)(H,154,184)(H,155,188)(H,156,189)(H,157,195)(H,158,190)(H,159,178)(H4,127,128,132)(H4,129,130,133)/t61-,62-,63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121780 (CHEMBL414332 | [Ala2]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.189,20.20,88.88,wD:132.132,156.156,191.193,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(18.44,-12.81,;18.44,-14.35,;17.11,-15.12,;15.77,-14.35,;17.11,-16.66,;18.44,-17.43,;19.77,-16.66,;19.77,-15.12,;21.11,-17.43,;21.11,-18.97,;19.77,-19.74,;19.77,-21.28,;18.44,-18.97,;22.44,-16.66,;23.78,-17.43,;23.78,-18.97,;25.12,-16.66,;26.45,-17.43,;27.78,-16.66,;27.78,-15.12,;29.12,-17.43,;30.45,-16.66,;29.12,-18.97,;27.78,-19.74,;27.79,-21.28,;26.47,-22.06,;25.12,-15.12,;26.45,-14.35,;23.78,-14.35,;15.77,-17.43,;15.77,-18.97,;14.45,-16.67,;13.12,-17.44,;11.78,-16.67,;11.78,-15.13,;10.44,-17.44,;9.11,-16.67,;9.11,-15.13,;7.77,-17.44,;7.77,-18.98,;6.44,-16.67,;5.11,-17.44,;5.11,-18.98,;3.77,-16.67,;3.77,-15.13,;2.44,-17.44,;1.11,-16.67,;1.11,-15.13,;-.23,-14.36,;-1.45,-15.3,;-2.72,-14.42,;-2.28,-12.95,;-.75,-12.91,;-.23,-17.44,;-.23,-18.98,;-1.56,-16.67,;-2.89,-17.44,;-2.89,-18.98,;-4.23,-19.75,;-5.56,-18.98,;-4.23,-21.29,;-4.23,-16.67,;-4.23,-15.13,;-5.57,-17.44,;-6.89,-16.68,;-6.89,-15.14,;-5.56,-14.37,;-8.22,-14.37,;-8.19,-12.85,;-9.48,-12.05,;-9.44,-10.51,;-6.83,-12.11,;-5.52,-12.91,;-6.79,-10.57,;-5.46,-9.8,;-5.46,-8.26,;-4.12,-10.57,;-4.12,-12.11,;-2.79,-9.8,;-2.8,-8.26,;-4.14,-7.5,;-4.15,-5.96,;-5.49,-5.2,;-6.8,-5.98,;-5.49,-3.66,;-1.46,-7.49,;-1.48,-5.95,;-.13,-8.25,;1.2,-7.48,;1.2,-5.94,;2.54,-5.17,;2.54,-3.63,;3.87,-5.94,;2.54,-8.25,;2.54,-9.79,;3.88,-7.48,;5.21,-8.25,;5.21,-9.79,;6.55,-10.56,;6.55,-12.1,;7.88,-9.79,;6.55,-7.48,;6.55,-5.94,;7.88,-8.25,;9.21,-7.48,;9.21,-5.94,;10.55,-5.17,;10.55,-3.63,;11.89,-2.88,;13.22,-3.65,;14.56,-2.88,;13.23,-5.19,;10.55,-8.25,;10.55,-9.79,;11.87,-7.47,;13.21,-8.24,;13.21,-9.78,;14.55,-10.55,;14.55,-12.09,;15.88,-12.86,;13.21,-12.86,;14.55,-7.47,;14.55,-5.93,;15.88,-8.24,;17.21,-7.47,;17.21,-5.93,;18.55,-5.16,;18.55,-3.62,;19.88,-5.93,;18.55,-8.24,;18.55,-9.78,;19.88,-7.47,;21.21,-8.24,;21.21,-9.78,;22.55,-10.55,;22.55,-12.09,;23.89,-12.86,;25.22,-12.09,;26.55,-12.86,;25.22,-10.56,;22.55,-7.47,;22.55,-5.93,;23.88,-8.24,;25.22,-7.49,;25.22,-5.94,;23.89,-5.18,;26.55,-5.18,;26.56,-3.64,;27.9,-2.88,;27.91,-1.34,;29.25,-.58,;29.26,.96,;30.58,-1.36,;25.23,-2.85,;23.89,-3.61,;25.25,-1.31,;23.91,-.54,;23.93,.98,;25.27,1.75,;25.27,3.29,;26.6,.98,;22.58,-1.31,;22.58,-2.85,;21.24,-.54,;19.91,-1.31,;18.58,-.54,;17.25,-1.32,;18.58,1,;19.83,1.91,;19.35,3.37,;17.81,3.37,;17.33,1.91,;16.01,1.12,;16.02,-.42,;14.66,1.87,;14.18,3.33,;12.64,3.33,;12.17,1.87,;13.41,.96,;13.41,-.58,;14.75,-1.35,;12.07,-1.36,;10.74,-.59,;9.4,-1.36,;9.4,-2.9,;8.07,-.59,;6.74,-1.36,;6.74,-2.9,;5.4,-.59,;5.4,.95,;4.08,-1.36,;2.75,-.59,;2.75,.95,;1.41,1.72,;1.41,3.26,;.09,4.03,;-1.25,3.26,;-2.58,4.03,;-1.25,1.72,;1.41,-1.36,;.07,-.59,;1.41,-2.9,)| Show InChI InChI=1S/C123H212N44O34S/c1-19-63(12)96(164-115(196)81(47-62(10)11)163-119(200)97(68(17)169)165-103(184)70(124)36-42-202-18)118(199)143-52-92(175)146-64(13)99(180)148-66(15)102(183)157-82(48-69-50-136-57-145-69)114(195)162-83(49-90(128)173)106(187)141-54-94(177)151-84(56-168)116(197)149-67(16)101(182)153-75(31-34-88(126)171)109(190)160-80(46-61(8)9)113(194)161-79(45-60(6)7)112(193)155-73(27-22-39-139-123(134)135)107(188)156-76(32-35-89(127)172)110(191)159-78(44-59(4)5)111(192)154-72(26-21-38-138-122(132)133)104(185)140-53-93(176)150-74(30-33-87(125)170)108(189)158-77(43-58(2)3)105(186)144-55-95(178)166-40-24-29-86(166)120(201)167-41-23-28-85(167)117(198)142-51-91(174)147-65(14)100(181)152-71(98(129)179)25-20-37-137-121(130)131/h50,57-68,70-86,96-97,168-169H,19-49,51-56,124H2,1-18H3,(H2,125,170)(H2,126,171)(H2,127,172)(H2,128,173)(H2,129,179)(H,136,145)(H,140,185)(H,141,187)(H,142,198)(H,143,199)(H,144,186)(H,146,175)(H,147,174)(H,148,180)(H,149,197)(H,150,176)(H,151,177)(H,152,181)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,200)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 2.40 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121767 (CHEMBL409970 | [D-Ala17]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,74.75,(17.14,-15.55,;17.14,-17.09,;15.81,-17.86,;14.47,-17.09,;15.81,-19.4,;17.14,-20.17,;18.47,-19.4,;18.47,-17.86,;19.81,-20.17,;19.81,-21.71,;18.47,-22.48,;18.47,-24.02,;17.14,-21.71,;21.14,-19.4,;22.47,-20.17,;22.47,-21.71,;23.81,-19.4,;25.14,-20.17,;26.48,-19.4,;26.48,-17.86,;27.82,-20.17,;29.15,-19.4,;27.82,-21.71,;26.48,-22.48,;26.49,-24.02,;25.16,-24.8,;23.81,-17.86,;25.14,-17.09,;22.47,-17.09,;14.47,-20.17,;14.47,-21.71,;13.14,-19.41,;11.81,-20.18,;10.47,-19.41,;10.47,-17.87,;9.14,-20.18,;7.81,-19.41,;7.81,-17.87,;6.47,-20.18,;6.47,-21.72,;5.14,-19.41,;3.81,-20.18,;3.81,-21.72,;2.47,-19.41,;2.47,-17.87,;1.13,-20.18,;-.2,-19.41,;-.2,-17.87,;-1.54,-17.1,;-2.76,-18.04,;-4.03,-17.17,;-3.59,-15.69,;-2.05,-15.65,;-1.54,-20.18,;-1.54,-21.72,;-2.87,-19.41,;-4.2,-20.18,;-4.2,-21.72,;-5.54,-22.49,;-6.87,-21.72,;-5.54,-24.03,;-5.54,-19.41,;-5.54,-17.87,;-6.87,-20.18,;-8.19,-19.43,;-8.2,-17.88,;-6.86,-17.11,;-9.53,-17.11,;-9.5,-15.6,;-10.79,-14.79,;-10.75,-13.25,;-8.14,-14.85,;-6.83,-15.66,;-8.1,-13.32,;-6.77,-12.55,;-6.77,-11.01,;-5.43,-13.32,;-5.43,-14.85,;-4.1,-12.54,;-4.11,-11.01,;-5.45,-10.25,;-5.46,-8.7,;-6.79,-7.94,;-8.1,-8.73,;-6.8,-6.4,;-2.77,-10.23,;-2.79,-8.69,;-1.43,-11,;-.1,-10.23,;-.1,-8.69,;1.24,-7.92,;1.24,-6.38,;2.57,-8.69,;1.24,-11,;1.24,-12.54,;2.57,-10.23,;3.9,-11,;3.9,-12.54,;5.24,-13.3,;5.24,-14.84,;6.57,-12.54,;5.24,-10.23,;5.24,-8.69,;6.57,-11,;7.9,-10.23,;7.9,-8.69,;9.24,-7.92,;9.24,-6.38,;10.58,-5.63,;11.92,-6.39,;13.25,-5.62,;11.92,-7.93,;9.24,-11,;9.24,-12.54,;10.57,-10.22,;11.9,-10.99,;11.9,-12.53,;13.24,-13.3,;13.24,-14.84,;14.57,-15.61,;11.9,-15.61,;13.24,-10.22,;13.24,-8.68,;14.57,-10.99,;15.9,-10.22,;15.9,-8.68,;17.24,-7.91,;17.24,-6.37,;18.57,-8.68,;17.24,-10.99,;17.24,-12.53,;18.58,-10.22,;19.91,-10.99,;19.91,-12.53,;21.25,-13.3,;21.25,-14.84,;22.58,-15.61,;23.92,-14.84,;25.25,-15.61,;23.92,-13.3,;21.25,-10.22,;21.25,-8.68,;22.58,-10.99,;23.92,-10.23,;23.92,-8.69,;22.58,-7.92,;25.24,-7.92,;25.26,-6.38,;26.6,-5.62,;26.61,-4.08,;27.95,-3.32,;27.96,-1.78,;29.28,-4.11,;23.93,-5.6,;22.59,-6.36,;23.94,-4.06,;22.61,-3.29,;22.62,-1.77,;23.96,-1,;23.96,.54,;25.3,-1.77,;21.27,-4.06,;21.27,-5.6,;19.94,-3.29,;18.61,-4.06,;17.28,-3.29,;15.95,-4.06,;17.28,-1.75,;18.52,-.84,;18.05,.62,;16.51,.62,;16.03,-.84,;14.7,-1.62,;14.72,-3.16,;13.36,-.87,;12.88,.59,;11.34,.59,;10.86,-.87,;12.11,-1.78,;12.11,-3.32,;13.44,-4.09,;10.77,-4.1,;9.44,-3.33,;8.1,-4.1,;8.1,-5.64,;6.77,-3.33,;5.44,-4.1,;5.44,-5.64,;4.1,-6.41,;4.1,-3.33,;4.1,-1.79,;2.77,-4.1,;1.44,-3.33,;1.44,-1.79,;.1,-1.02,;.1,.52,;-1.22,1.29,;-2.55,.52,;-3.88,1.29,;-2.55,-1.02,;.1,-4.1,;-1.23,-3.33,;.1,-5.64,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66+,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 2.60 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121761 (CHEMBL441008 | [Ala8]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,182.184,88.88,20.20,wD:132.132,152.152,115.115,46.45,188.190,36.36,147.148,4.4,96.96,16.16,26.27,167.169,174.177,(17.95,-18.26,;17.95,-19.8,;16.62,-20.57,;15.28,-19.8,;16.62,-22.11,;17.95,-22.88,;19.29,-22.11,;19.29,-20.57,;20.63,-22.88,;20.63,-24.42,;19.29,-25.19,;19.29,-26.73,;17.96,-24.42,;21.96,-22.11,;23.29,-22.88,;23.29,-24.42,;24.63,-22.11,;25.96,-22.88,;27.29,-22.11,;27.29,-20.57,;28.63,-22.88,;29.97,-22.11,;28.63,-24.42,;27.29,-25.19,;27.3,-26.73,;25.98,-27.51,;24.63,-20.57,;25.96,-19.8,;23.29,-19.8,;15.28,-22.88,;15.28,-24.42,;13.96,-22.12,;12.63,-22.89,;11.29,-22.12,;11.29,-20.58,;9.96,-22.89,;8.63,-22.12,;8.63,-20.58,;7.29,-22.89,;7.29,-24.43,;5.95,-22.12,;4.62,-22.89,;4.62,-24.43,;3.28,-22.12,;3.28,-20.58,;1.95,-22.89,;.62,-22.12,;.62,-20.58,;-.72,-19.81,;-1.94,-20.75,;-3.21,-19.88,;-2.77,-18.4,;-1.24,-18.36,;-.72,-22.89,;-.72,-24.43,;-2.05,-22.12,;-3.38,-22.89,;-3.38,-24.43,;-4.72,-25.2,;-6.05,-24.43,;-4.72,-26.74,;-4.72,-22.12,;-4.72,-20.58,;-6.06,-22.89,;-7.38,-22.14,;-7.38,-20.59,;-6.05,-19.82,;-8.71,-19.82,;-8.68,-18.31,;-9.97,-17.5,;-9.93,-15.96,;-7.32,-17.56,;-6.01,-18.37,;-7.28,-16.02,;-5.95,-15.25,;-5.95,-13.71,;-4.61,-16.02,;-4.61,-17.56,;-3.28,-15.25,;-3.29,-13.72,;-4.63,-12.96,;-4.64,-11.41,;-5.98,-10.65,;-7.29,-11.44,;-5.98,-9.11,;-1.95,-12.94,;-1.97,-11.4,;-.62,-13.71,;.71,-12.94,;.71,-11.4,;2.05,-10.63,;2.05,-9.09,;3.38,-11.4,;2.05,-13.71,;2.05,-15.25,;3.39,-12.93,;4.72,-13.7,;4.72,-15.24,;6.06,-16.01,;6.06,-17.55,;7.39,-15.24,;6.06,-12.93,;6.06,-11.39,;7.39,-13.71,;8.72,-12.94,;8.72,-11.4,;10.06,-10.63,;10.06,-9.09,;11.4,-8.33,;12.74,-9.1,;14.07,-8.33,;12.74,-10.64,;10.06,-13.71,;10.06,-15.25,;11.39,-12.93,;12.72,-13.7,;12.72,-15.24,;14.06,-16.01,;14.06,-17.55,;15.39,-18.32,;12.72,-18.32,;14.06,-12.93,;14.06,-11.39,;15.39,-13.7,;16.72,-12.93,;16.72,-11.39,;18.06,-10.62,;18.06,-9.08,;19.39,-11.39,;18.06,-13.7,;18.06,-15.24,;19.39,-12.93,;20.72,-13.7,;20.72,-15.24,;22.06,-16.01,;22.06,-17.55,;23.4,-18.32,;24.73,-17.55,;26.07,-18.32,;24.74,-16.01,;22.06,-12.93,;22.06,-11.39,;23.4,-13.7,;24.73,-12.94,;24.74,-11.4,;23.4,-10.63,;26.06,-10.63,;26.07,-9.09,;27.41,-8.33,;24.74,-8.31,;23.4,-9.07,;24.76,-6.77,;23.43,-6,;23.44,-4.47,;24.78,-3.7,;24.78,-2.16,;26.11,-4.47,;22.09,-6.77,;22.09,-8.31,;20.75,-6,;19.42,-6.77,;18.1,-6,;16.77,-6.77,;18.09,-4.46,;19.34,-3.54,;18.86,-2.08,;17.32,-2.08,;16.85,-3.54,;15.52,-4.33,;15.53,-5.87,;14.17,-3.58,;13.7,-2.12,;12.16,-2.12,;11.68,-3.58,;12.93,-4.49,;12.93,-6.03,;14.26,-6.8,;11.59,-6.81,;10.26,-6.04,;8.92,-6.81,;8.92,-8.35,;7.58,-6.04,;6.25,-6.81,;6.25,-8.35,;4.91,-9.12,;4.91,-6.04,;4.91,-4.5,;3.59,-6.81,;2.26,-6.04,;2.26,-4.5,;.92,-3.73,;.92,-2.19,;-.4,-1.42,;-1.74,-2.19,;-3.07,-1.42,;-1.74,-3.73,;.92,-6.81,;-.42,-6.04,;.92,-8.35,)| Show InChI InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-50-90(172)143-63(13)97(177)145-65(15)100(180)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)147-82(54-165)113(193)146-66(16)99(179)150-73(30-32-86(123)168)106(186)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)152-72(27-22-37-136-121(131)132)105(185)153-74(31-33-87(124)169)107(187)156-76(42-58(4)5)108(188)151-71(26-21-36-135-120(129)130)102(182)137-49-89(171)144-64(14)98(178)154-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)148-83(55-166)114(194)149-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,172)(H,144,171)(H,145,177)(H,146,193)(H,147,173)(H,148,174)(H,149,194)(H,150,179)(H,151,188)(H,152,189)(H,153,185)(H,154,178)(H,155,180)(H,156,187)(H,157,186)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121759 (CHEMBL438587 | [D-Leu15]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:74.75,68.68,56.56,124.124,41.41,2.2,104.104,8.12,186.188,20.20,79.79,wD:132.132,156.156,46.45,192.194,115.115,36.36,147.147,4.4,16.16,26.27,96.96,88.88,171.173,178.181,(17.33,-16.36,;17.33,-17.9,;16,-18.67,;14.66,-17.9,;16,-20.21,;17.33,-20.98,;18.66,-20.21,;18.66,-18.67,;20,-20.98,;20,-22.52,;18.66,-23.29,;18.66,-24.83,;17.33,-22.52,;21.33,-20.21,;22.66,-20.98,;22.66,-22.52,;24,-20.21,;25.33,-20.98,;26.67,-20.21,;26.67,-18.67,;28.01,-20.98,;29.34,-20.21,;28.01,-22.52,;26.67,-23.29,;26.68,-24.83,;25.35,-25.61,;24,-18.67,;25.33,-17.9,;22.66,-17.9,;14.66,-20.98,;14.66,-22.52,;13.33,-20.22,;12,-20.99,;10.66,-20.22,;10.66,-18.68,;9.33,-20.99,;8,-20.22,;8,-18.68,;6.66,-20.99,;6.66,-22.53,;5.33,-20.22,;4,-20.99,;4,-22.53,;2.66,-20.22,;2.66,-18.68,;1.32,-20.99,;-.01,-20.22,;-.01,-18.68,;-1.35,-17.91,;-2.57,-18.85,;-3.84,-17.98,;-3.4,-16.5,;-1.86,-16.46,;-1.35,-20.99,;-1.35,-22.53,;-2.68,-20.22,;-4.01,-20.99,;-4.01,-22.53,;-5.35,-23.3,;-6.68,-22.53,;-5.35,-24.84,;-5.35,-20.22,;-5.35,-18.68,;-6.68,-20.99,;-8,-20.24,;-8.01,-18.69,;-6.67,-17.92,;-9.34,-17.92,;-9.31,-16.4,;-10.6,-15.6,;-10.56,-14.06,;-7.95,-15.66,;-6.64,-16.47,;-7.91,-14.12,;-6.58,-13.35,;-6.58,-11.81,;-5.24,-14.12,;-5.24,-15.66,;-3.91,-13.35,;-3.92,-11.81,;-5.26,-11.05,;-5.27,-9.51,;-6.6,-8.75,;-7.92,-9.53,;-6.61,-7.21,;-2.58,-11.04,;-2.6,-9.5,;-1.24,-11.8,;.09,-11.03,;.09,-9.49,;1.43,-8.72,;1.43,-7.18,;2.76,-9.49,;1.43,-11.8,;1.43,-13.34,;2.76,-11.03,;4.09,-11.8,;4.09,-13.34,;5.43,-14.11,;5.43,-15.65,;6.76,-13.34,;5.43,-11.03,;5.43,-9.49,;6.77,-11.8,;8.1,-11.03,;8.1,-9.49,;9.44,-8.72,;9.44,-7.18,;10.78,-6.43,;12.11,-7.2,;13.44,-6.43,;12.11,-8.74,;9.44,-11.8,;9.44,-13.34,;10.76,-11.02,;12.09,-11.79,;12.09,-13.33,;13.43,-14.1,;13.43,-15.64,;14.76,-16.41,;12.09,-16.41,;13.43,-11.02,;13.43,-9.48,;14.76,-11.8,;16.1,-11.03,;16.1,-9.49,;17.43,-8.72,;17.43,-7.18,;18.77,-9.49,;17.43,-11.8,;17.43,-13.34,;18.77,-11.02,;20.1,-11.79,;20.1,-13.33,;21.44,-14.1,;21.44,-15.64,;22.77,-16.41,;24.11,-15.65,;25.44,-16.42,;24.11,-14.11,;21.44,-11.02,;21.44,-9.48,;22.77,-11.8,;24.11,-11.04,;24.11,-9.49,;22.78,-8.73,;25.44,-8.73,;25.45,-7.19,;26.79,-6.43,;26.8,-4.89,;28.14,-4.13,;28.15,-2.59,;29.47,-4.91,;24.12,-6.41,;22.78,-7.16,;24.13,-4.87,;22.8,-4.1,;22.82,-2.57,;24.16,-1.8,;24.16,-.26,;25.49,-2.57,;21.46,-4.87,;21.46,-6.41,;20.13,-4.09,;18.8,-4.86,;17.47,-4.09,;16.14,-4.87,;17.47,-2.55,;18.71,-1.64,;18.24,-.18,;16.7,-.18,;16.22,-1.64,;14.89,-2.43,;14.91,-3.97,;13.55,-1.68,;13.07,-.22,;11.53,-.22,;11.05,-1.68,;12.3,-2.59,;12.3,-4.13,;13.64,-4.9,;10.96,-4.91,;9.63,-4.14,;8.29,-4.91,;8.29,-6.45,;6.96,-4.14,;5.63,-4.91,;5.63,-6.45,;4.29,-7.22,;4.29,-4.14,;4.29,-2.6,;2.96,-4.91,;1.63,-4.14,;1.63,-2.6,;.29,-1.83,;.29,-.29,;-1.03,.48,;-2.36,-.29,;-3.69,.48,;-2.36,-1.83,;.29,-4.91,;-1.04,-4.14,;.29,-6.45,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121786 (CHEMBL442505 | [Ala5]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(=O)[C@H](C)NC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:88.88,79.79,74.75,68.68,124.124,56.56,41.41,2.2,104.104,8.12,187.188,20.20,170.171,wD:132.132,193.194,46.45,156.156,115.115,36.36,4.4,179.181,147.147,16.16,26.27,96.96,(19,-18.62,;19,-20.16,;17.67,-20.93,;16.33,-20.16,;17.67,-22.47,;19,-23.24,;20.34,-22.47,;20.34,-20.93,;21.68,-23.24,;21.68,-24.78,;20.34,-25.55,;20.34,-27.09,;19.01,-24.78,;23.01,-22.47,;24.34,-23.24,;24.34,-24.78,;25.68,-22.47,;27.01,-23.24,;28.34,-22.47,;28.34,-20.93,;29.68,-23.24,;31.02,-22.47,;29.68,-24.78,;28.34,-25.55,;28.35,-27.09,;27.03,-27.86,;25.68,-20.93,;27.01,-20.16,;24.34,-20.16,;16.33,-23.24,;16.33,-24.78,;15.01,-22.47,;13.68,-23.24,;12.34,-22.47,;12.34,-20.93,;11.01,-23.25,;9.68,-22.48,;9.68,-20.94,;8.34,-23.25,;8.34,-24.79,;7,-22.47,;5.67,-23.24,;5.67,-24.78,;4.33,-22.47,;4.33,-20.93,;3,-23.25,;1.67,-22.48,;1.67,-20.94,;.33,-20.17,;-.89,-21.11,;-2.16,-20.23,;-1.72,-18.76,;-.18,-18.72,;.33,-23.25,;.33,-24.79,;-1,-22.47,;-2.33,-23.24,;-2.33,-24.78,;-3.67,-25.55,;-5,-24.78,;-3.67,-27.09,;-3.67,-22.47,;-3.67,-20.93,;-5.01,-23.25,;-6.33,-22.49,;-6.33,-20.95,;-5,-20.18,;-7.66,-20.17,;-7.63,-18.66,;-8.92,-17.85,;-8.88,-16.32,;-6.27,-17.92,;-4.96,-18.72,;-6.23,-16.38,;-4.9,-15.61,;-4.9,-14.07,;-3.56,-16.38,;-3.56,-17.92,;-2.23,-15.61,;-2.24,-14.07,;-3.58,-13.31,;-3.59,-11.76,;-4.92,-11.01,;-6.24,-11.79,;-4.93,-9.46,;-.9,-13.29,;-.92,-11.75,;.43,-14.06,;1.77,-13.29,;1.77,-11.75,;3.11,-10.98,;3.11,-9.44,;4.44,-11.75,;3.11,-14.06,;3.11,-15.6,;4.44,-13.29,;5.77,-14.06,;5.77,-15.6,;7.11,-16.37,;7.11,-17.91,;8.44,-15.6,;7.11,-13.29,;7.11,-11.75,;8.44,-14.06,;9.77,-13.29,;9.77,-11.75,;11.11,-10.98,;11.11,-9.44,;12.45,-8.69,;13.79,-9.46,;15.12,-8.69,;13.79,-10.99,;11.11,-14.06,;11.11,-15.6,;12.44,-13.28,;13.77,-14.05,;13.77,-15.59,;15.11,-16.36,;15.11,-17.9,;16.44,-18.67,;13.77,-18.67,;15.11,-13.28,;15.11,-11.74,;16.44,-14.05,;17.77,-13.28,;17.77,-11.74,;19.11,-10.97,;19.11,-9.43,;20.44,-11.74,;19.11,-14.05,;19.11,-15.59,;20.44,-13.28,;21.77,-14.05,;21.77,-15.59,;23.11,-16.36,;23.11,-17.9,;24.45,-18.67,;25.79,-17.9,;27.12,-18.67,;25.79,-16.36,;23.11,-13.28,;23.11,-11.74,;24.45,-14.05,;25.78,-13.3,;25.79,-11.75,;24.45,-10.98,;27.11,-10.98,;27.13,-9.45,;28.47,-8.69,;28.47,-7.14,;29.81,-6.38,;29.83,-4.84,;31.14,-7.17,;25.8,-8.66,;24.46,-9.42,;25.81,-7.12,;24.48,-6.35,;24.49,-4.83,;25.83,-4.06,;25.83,-2.52,;27.16,-4.83,;23.14,-7.12,;23.14,-8.66,;21.81,-6.35,;20.48,-7.12,;19.14,-6.35,;19.12,-4.81,;17.8,-7.13,;16.45,-6.38,;15.12,-7.18,;16.41,-4.84,;17.73,-4.04,;15.07,-4.11,;15.03,-2.58,;13.68,-1.85,;16.34,-1.77,;17.87,-1.79,;18.36,-.32,;17.12,.6,;15.86,-.31,;14.54,.45,;14.54,2,;13.2,-.33,;11.87,.44,;10.53,-.33,;10.53,-1.87,;9.19,.44,;7.86,-.33,;7.86,-1.87,;6.52,-2.64,;6.52,.44,;6.52,1.98,;5.2,-.33,;3.87,.44,;3.87,1.98,;2.53,2.75,;2.53,4.29,;1.21,5.06,;-.12,4.3,;-1.46,5.07,;-.13,2.76,;2.53,-.33,;1.2,.45,;2.53,-1.87,)| Show InChI InChI=1S/C122H211N45O36S/c1-19-61(12)94(165-113(197)79(44-60(10)11)163-118(202)95(66(17)170)166-101(185)68(123)34-39-204-18)117(201)143-48-89(175)145-62(13)97(181)146-63(14)99(183)157-80(45-67-47-135-55-144-67)112(196)162-81(46-88(127)174)104(188)140-50-91(177)150-82(53-168)114(198)147-64(15)98(182)153-73(29-32-86(125)172)107(191)160-78(43-59(8)9)111(195)161-77(42-58(6)7)110(194)155-71(26-22-37-138-121(133)134)105(189)156-74(30-33-87(126)173)108(192)159-76(41-57(4)5)109(193)154-70(25-21-36-137-120(131)132)102(186)139-49-90(176)149-72(28-31-85(124)171)106(190)158-75(40-56(2)3)103(187)141-52-93(179)164-100(184)65(16)148-122(203)167-38-23-27-84(167)116(200)142-51-92(178)151-83(54-169)115(199)152-69(96(128)180)24-20-35-136-119(129)130/h47,55-66,68-84,94-95,168-170H,19-46,48-54,123H2,1-18H3,(H2,124,171)(H2,125,172)(H2,126,173)(H2,127,174)(H2,128,180)(H,135,144)(H,139,186)(H,140,188)(H,141,187)(H,142,200)(H,143,201)(H,145,175)(H,146,181)(H,147,198)(H,148,203)(H,149,176)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,189)(H,157,183)(H,158,190)(H,159,192)(H,160,191)(H,161,195)(H,162,196)(H,163,202)(H,165,197)(H,166,185)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)(H,164,179,184)/t61-,62-,63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 3.10 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121797 (CHEMBL437274 | [Ala4]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:56.56,104.104,41.41,2.2,88.88,8.12,124.124,79.79,20.20,74.75,68.68,184.185,175.177,wD:132.132,46.45,36.36,96.96,147.147,4.4,16.16,26.27,171.173,156.156,190.191,115.115,(17.53,-15.21,;17.53,-16.75,;16.2,-17.52,;14.86,-16.75,;16.2,-19.06,;17.53,-19.83,;18.86,-19.06,;18.86,-17.52,;20.2,-19.83,;20.2,-21.37,;18.86,-22.14,;18.86,-23.68,;17.53,-21.37,;21.53,-19.06,;22.86,-19.83,;22.86,-21.37,;24.2,-19.06,;25.53,-19.83,;26.87,-19.06,;26.87,-17.52,;28.21,-19.83,;29.54,-19.06,;28.21,-21.37,;26.87,-22.14,;26.88,-23.68,;25.55,-24.46,;24.2,-17.52,;25.53,-16.75,;22.86,-16.75,;14.86,-19.83,;14.86,-21.37,;13.53,-19.07,;12.2,-19.84,;10.86,-19.07,;10.86,-17.53,;9.53,-19.84,;8.2,-19.07,;8.2,-17.53,;6.86,-19.84,;6.86,-21.38,;5.53,-19.07,;4.2,-19.84,;4.2,-21.38,;2.86,-19.07,;2.86,-17.53,;1.52,-19.84,;.19,-19.07,;.19,-17.53,;-1.15,-16.76,;-2.37,-17.7,;-3.64,-16.82,;-3.2,-15.35,;-1.66,-15.31,;-1.15,-19.84,;-1.15,-21.38,;-2.48,-19.07,;-3.81,-19.84,;-3.81,-21.38,;-5.15,-22.15,;-6.48,-21.38,;-5.15,-23.69,;-5.15,-19.07,;-5.15,-17.53,;-6.48,-19.84,;-7.8,-19.08,;-7.81,-17.54,;-6.47,-16.77,;-9.14,-16.77,;-9.11,-15.25,;-10.4,-14.45,;-10.36,-12.91,;-7.75,-14.51,;-6.44,-15.32,;-7.71,-12.97,;-6.38,-12.2,;-6.38,-10.66,;-5.04,-12.97,;-5.04,-14.51,;-3.71,-12.2,;-3.72,-10.66,;-5.06,-9.9,;-5.07,-8.36,;-6.4,-7.6,;-7.72,-8.38,;-6.41,-6.06,;-2.38,-9.89,;-2.4,-8.35,;-1.04,-10.65,;.29,-9.88,;.29,-8.34,;1.63,-7.57,;1.63,-6.03,;2.96,-8.34,;1.63,-10.65,;1.63,-12.19,;2.96,-9.88,;4.29,-10.65,;4.29,-12.19,;5.63,-12.96,;5.63,-14.5,;6.96,-12.19,;5.63,-9.88,;5.63,-8.34,;6.96,-10.65,;8.29,-9.88,;8.29,-8.34,;9.63,-7.57,;9.63,-6.03,;10.97,-5.28,;12.31,-6.05,;13.64,-5.28,;12.31,-7.59,;9.63,-10.65,;9.63,-12.19,;10.96,-9.87,;12.29,-10.64,;12.29,-12.18,;13.63,-12.95,;13.63,-14.49,;14.96,-15.26,;12.29,-15.26,;13.63,-9.87,;13.63,-8.33,;14.96,-10.64,;16.29,-9.88,;16.29,-8.34,;17.63,-7.57,;17.63,-6.03,;18.96,-8.34,;17.63,-10.64,;17.63,-12.19,;18.97,-9.87,;20.3,-10.64,;20.3,-12.18,;21.64,-12.95,;21.64,-14.49,;22.97,-15.26,;24.31,-14.5,;25.64,-15.27,;24.31,-12.96,;21.64,-9.87,;21.64,-8.33,;22.97,-10.64,;24.31,-9.89,;24.31,-8.34,;22.98,-7.58,;25.64,-7.58,;25.65,-6.04,;26.99,-5.28,;27,-3.74,;28.34,-2.98,;28.35,-1.44,;29.67,-3.76,;24.32,-5.25,;22.98,-6.01,;24.33,-3.71,;23,-2.94,;23.02,-1.42,;24.36,-.65,;24.36,.89,;25.69,-1.42,;21.66,-3.71,;21.66,-5.25,;20.33,-2.94,;19,-3.71,;17.67,-2.94,;16.34,-3.72,;17.67,-1.4,;18.91,-.49,;18.44,.97,;16.9,.97,;16.42,-.49,;15.09,-1.28,;15.11,-2.82,;13.75,-.53,;12.42,-1.3,;12.43,-2.84,;11.09,-.53,;11.08,1.01,;9.75,-1.31,;8.42,-.54,;7.08,-1.31,;7.08,-2.85,;5.74,-.54,;4.41,-1.31,;4.41,-2.85,;3.07,-3.62,;3.07,-.54,;3.07,1,;1.75,-1.31,;.42,-.54,;.42,1,;-.92,1.77,;-.92,3.31,;-2.24,4.08,;-3.58,3.31,;-4.91,4.08,;-3.58,1.77,;-.92,-1.31,;-2.25,-.54,;-.92,-2.85,)| Show InChI InChI=1S/C121H210N44O35S/c1-19-61(12)94(163-113(195)79(44-60(10)11)162-118(200)95(66(17)168)164-101(183)68(122)34-39-201-18)117(199)141-48-89(173)144-63(14)98(180)145-64(15)100(182)156-80(45-67-47-134-55-143-67)112(194)161-81(46-88(126)172)104(186)140-51-92(176)149-82(53-166)114(196)146-65(16)99(181)152-73(29-32-86(124)170)107(189)159-78(43-59(8)9)111(193)160-77(42-58(6)7)110(192)154-71(26-22-37-137-121(132)133)105(187)155-74(30-33-87(125)171)108(190)158-76(41-57(4)5)109(191)153-70(25-21-36-136-120(130)131)102(184)139-50-90(174)148-72(28-31-85(123)169)106(188)157-75(40-56(2)3)103(185)142-52-93(177)165-38-23-27-84(165)116(198)147-62(13)97(179)138-49-91(175)150-83(54-167)115(197)151-69(96(127)178)24-20-35-135-119(128)129/h47,55-66,68-84,94-95,166-168H,19-46,48-54,122H2,1-18H3,(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,172)(H2,127,178)(H,134,143)(H,138,179)(H,139,184)(H,140,186)(H,141,199)(H,142,185)(H,144,173)(H,145,180)(H,146,196)(H,147,198)(H,148,174)(H,149,176)(H,150,175)(H,151,197)(H,152,181)(H,153,191)(H,154,192)(H,155,187)(H,156,182)(H,157,188)(H,158,190)(H,159,189)(H,160,193)(H,161,194)(H,162,200)(H,163,195)(H,164,183)(H4,128,129,135)(H4,130,131,136)(H4,132,133,137)/t61-,62-,63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 3.20 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121784 (CHEMBL266409 | [Ala12]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,120.120,56.56,41.41,104.104,2.2,8.12,182.184,88.88,20.20,wD:128.128,152.152,46.45,115.116,188.190,36.36,4.4,143.143,96.96,16.16,26.27,167.169,174.177,(18.35,-18.06,;18.35,-19.6,;17.02,-20.37,;15.68,-19.6,;17.02,-21.91,;18.35,-22.68,;19.68,-21.91,;19.68,-20.37,;21.02,-22.68,;21.02,-24.22,;19.68,-24.99,;19.68,-26.53,;18.35,-24.22,;22.36,-21.91,;23.69,-22.68,;23.69,-24.22,;25.03,-21.91,;26.36,-22.68,;27.69,-21.91,;27.69,-20.37,;29.03,-22.68,;30.36,-21.91,;29.03,-24.22,;27.69,-24.99,;27.7,-26.53,;26.38,-27.31,;25.03,-20.37,;26.36,-19.6,;23.69,-19.6,;15.68,-22.68,;15.68,-24.22,;14.36,-21.92,;13.03,-22.69,;11.69,-21.92,;11.69,-20.38,;10.35,-22.69,;9.02,-21.92,;9.02,-20.38,;7.68,-22.69,;7.68,-24.23,;6.35,-21.92,;5.02,-22.69,;5.02,-24.23,;3.68,-21.92,;3.68,-20.38,;2.35,-22.69,;1.02,-21.92,;1.02,-20.38,;-.32,-19.61,;-1.54,-20.55,;-2.81,-19.68,;-2.37,-18.2,;-.84,-18.16,;-.32,-22.69,;-.32,-24.23,;-1.65,-21.92,;-2.98,-22.69,;-2.98,-24.23,;-4.32,-25,;-5.66,-24.23,;-4.32,-26.54,;-4.32,-21.92,;-4.32,-20.38,;-5.66,-22.69,;-6.98,-21.94,;-6.98,-20.39,;-5.65,-19.62,;-8.32,-19.62,;-8.28,-18.11,;-9.57,-17.3,;-9.53,-15.76,;-6.92,-17.36,;-5.61,-18.17,;-6.88,-15.83,;-5.55,-15.06,;-5.55,-13.52,;-4.21,-15.83,;-4.21,-17.37,;-2.88,-15.05,;-2.9,-13.52,;-4.23,-12.76,;-4.24,-11.21,;-5.58,-10.45,;-6.89,-11.24,;-5.58,-8.91,;-1.55,-12.74,;-1.57,-11.2,;-.22,-13.51,;1.11,-12.74,;1.11,-11.2,;2.45,-10.43,;2.45,-8.89,;3.78,-11.2,;2.45,-13.51,;2.45,-15.05,;3.79,-12.73,;5.12,-13.5,;5.12,-15.04,;6.46,-15.81,;6.46,-17.35,;7.79,-15.04,;6.46,-12.73,;6.46,-11.19,;7.79,-13.51,;9.12,-12.74,;9.12,-11.2,;10.46,-10.43,;10.46,-8.89,;11.8,-8.13,;13.13,-8.9,;14.47,-8.13,;13.14,-10.44,;10.46,-13.51,;10.46,-15.05,;11.79,-12.73,;13.12,-13.5,;13.12,-15.04,;14.46,-12.73,;14.46,-11.19,;15.79,-13.5,;17.12,-12.73,;17.12,-11.19,;18.46,-10.42,;18.46,-8.88,;19.79,-11.19,;18.46,-13.5,;18.46,-15.04,;19.79,-12.73,;21.12,-13.5,;21.12,-15.04,;22.46,-15.81,;22.46,-17.35,;23.8,-18.12,;25.13,-17.35,;26.47,-18.12,;25.13,-15.81,;22.46,-12.73,;22.46,-11.19,;23.79,-13.5,;25.13,-12.74,;25.13,-11.2,;23.8,-10.43,;26.46,-10.43,;26.47,-8.89,;27.81,-8.13,;27.82,-6.59,;29.16,-5.83,;29.18,-4.29,;30.49,-6.61,;25.14,-8.11,;23.8,-8.87,;25.16,-6.57,;23.83,-5.8,;23.84,-4.27,;25.18,-3.5,;25.18,-1.96,;26.51,-4.27,;22.49,-6.57,;22.49,-8.11,;21.15,-5.8,;19.82,-6.57,;18.49,-5.8,;17.16,-6.57,;18.49,-4.26,;19.74,-3.34,;19.26,-1.88,;17.72,-1.88,;17.24,-3.34,;15.92,-4.13,;15.93,-5.67,;14.57,-3.38,;14.1,-1.92,;12.56,-1.92,;12.08,-3.38,;13.33,-4.29,;13.33,-5.83,;14.66,-6.6,;11.98,-6.61,;10.65,-5.84,;9.31,-6.61,;9.31,-8.15,;7.98,-5.84,;6.65,-6.61,;6.65,-8.15,;5.31,-8.92,;5.31,-5.84,;5.31,-4.3,;3.99,-6.61,;2.66,-5.84,;2.66,-4.3,;1.32,-3.53,;1.32,-1.99,;-0,-1.22,;-1.34,-1.99,;-2.67,-1.22,;-1.34,-3.53,;1.32,-6.61,;-.02,-5.84,;1.32,-8.15,)| Show InChI InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-49-89(171)143-63(13)97(177)144-64(14)99(179)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)148-82(54-165)113(193)146-65(15)98(178)151-74(31-33-87(124)169)107(187)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)153-72(27-22-37-136-121(131)132)105(185)145-66(16)100(180)154-76(42-58(4)5)108(188)152-71(26-21-36-135-120(129)130)102(182)137-50-90(172)147-73(30-32-86(123)168)106(186)156-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)149-83(55-166)114(194)150-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,171)(H,144,177)(H,145,185)(H,146,193)(H,147,172)(H,148,173)(H,149,174)(H,150,194)(H,151,178)(H,152,188)(H,153,189)(H,154,180)(H,155,179)(H,156,186)(H,157,187)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 3.40 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121785 (CHEMBL411174 | [D-Arg13]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:74.75,68.68,124.124,56.56,41.41,2.2,8.12,186.188,88.88,20.20,79.79,wD:132.132,156.156,46.45,192.194,115.115,36.36,104.104,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(18.15,-18.4,;18.15,-19.94,;16.82,-20.71,;15.48,-19.94,;16.82,-22.25,;18.15,-23.02,;19.49,-22.25,;19.49,-20.71,;20.83,-23.02,;20.83,-24.56,;19.49,-25.33,;19.49,-26.87,;18.16,-24.56,;22.16,-22.25,;23.49,-23.02,;23.49,-24.56,;24.83,-22.25,;26.16,-23.02,;27.49,-22.25,;27.49,-20.71,;28.83,-23.02,;30.17,-22.25,;28.83,-24.56,;27.49,-25.33,;27.5,-26.87,;26.18,-27.65,;24.83,-20.71,;26.16,-19.94,;23.49,-19.94,;15.48,-23.02,;15.48,-24.56,;14.16,-22.26,;12.83,-23.03,;11.49,-22.26,;11.49,-20.72,;10.16,-23.03,;8.83,-22.26,;8.83,-20.72,;7.49,-23.03,;7.49,-24.57,;6.15,-22.26,;4.82,-23.03,;4.82,-24.57,;3.48,-22.26,;3.48,-20.72,;2.15,-23.03,;.82,-22.26,;.82,-20.72,;-.52,-19.95,;-1.74,-20.89,;-3.01,-20.01,;-2.57,-18.54,;-1.04,-18.5,;-.52,-23.03,;-.52,-24.57,;-1.85,-22.26,;-3.18,-23.03,;-3.18,-24.57,;-4.52,-25.34,;-5.85,-24.57,;-4.52,-26.88,;-4.52,-22.26,;-4.52,-20.72,;-5.86,-23.03,;-7.18,-22.27,;-7.18,-20.73,;-5.85,-19.96,;-8.52,-19.96,;-8.48,-18.44,;-9.77,-17.64,;-9.73,-16.1,;-7.12,-17.7,;-5.81,-18.51,;-7.08,-16.16,;-5.75,-15.39,;-5.75,-13.85,;-4.41,-16.16,;-4.41,-17.7,;-3.08,-15.39,;-3.09,-13.85,;-4.43,-13.09,;-4.44,-11.55,;-5.78,-10.79,;-7.09,-11.57,;-5.78,-9.25,;-1.75,-13.08,;-1.77,-11.54,;-.42,-13.84,;.91,-13.07,;.91,-11.53,;2.25,-10.76,;2.25,-9.22,;3.58,-11.53,;2.25,-13.84,;2.25,-15.38,;3.59,-13.07,;4.92,-13.84,;4.92,-15.38,;6.26,-16.15,;6.26,-17.69,;7.59,-15.38,;6.26,-13.07,;6.26,-11.53,;7.59,-13.84,;8.92,-13.07,;8.92,-11.53,;10.26,-10.76,;10.26,-9.22,;11.6,-8.47,;12.93,-9.24,;14.27,-8.47,;12.94,-10.78,;10.26,-13.84,;10.26,-15.38,;11.59,-13.06,;12.92,-13.83,;12.92,-15.37,;14.26,-16.14,;14.26,-17.68,;15.59,-18.45,;12.92,-18.45,;14.26,-13.06,;14.26,-11.52,;15.59,-13.83,;16.92,-13.06,;16.92,-11.52,;18.26,-10.75,;18.26,-9.21,;19.59,-11.52,;18.26,-13.83,;18.26,-15.37,;19.59,-13.06,;20.92,-13.83,;20.92,-15.37,;22.26,-16.14,;22.26,-17.68,;23.6,-18.45,;24.93,-17.68,;26.27,-18.45,;24.94,-16.15,;22.26,-13.06,;22.26,-11.52,;23.6,-13.83,;24.93,-13.08,;24.94,-11.53,;23.6,-10.77,;26.26,-10.77,;26.28,-9.23,;27.62,-8.47,;27.62,-6.92,;28.96,-6.17,;28.98,-4.63,;30.29,-6.95,;24.94,-8.44,;23.61,-9.2,;24.96,-6.9,;23.63,-6.13,;23.64,-4.61,;24.98,-3.84,;24.98,-2.3,;26.31,-4.61,;22.29,-6.9,;22.29,-8.44,;20.96,-6.13,;19.62,-6.9,;18.3,-6.13,;16.97,-6.91,;18.29,-4.59,;19.54,-3.68,;19.06,-2.22,;17.52,-2.22,;17.05,-3.68,;15.72,-4.47,;15.73,-6.01,;14.37,-3.72,;13.9,-2.26,;12.36,-2.26,;11.88,-3.72,;13.13,-4.63,;13.13,-6.17,;14.46,-6.94,;11.79,-6.95,;10.46,-6.18,;9.12,-6.95,;9.12,-8.49,;7.78,-6.18,;6.45,-6.95,;6.45,-8.49,;5.11,-9.26,;5.11,-6.18,;5.11,-4.64,;3.79,-6.95,;2.46,-6.18,;2.46,-4.64,;1.12,-3.87,;1.12,-2.33,;-.2,-1.56,;-1.54,-2.33,;-2.87,-1.56,;-1.54,-3.86,;1.12,-6.95,;-.22,-6.18,;1.12,-8.49,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 3.80 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121772 (CHEMBL413284 | [D-Gln8]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,124.124,68.68,56.56,41.41,147.147,104.104,2.2,8.12,186.188,88.88,20.20,wD:156.156,115.115,46.45,192.194,36.36,4.4,96.96,16.16,26.27,171.173,178.181,132.132,(16.92,-14.94,;16.92,-16.48,;15.59,-17.25,;14.25,-16.48,;15.59,-18.79,;16.92,-19.56,;18.25,-18.79,;18.25,-17.25,;19.59,-19.56,;19.59,-21.1,;18.25,-21.87,;18.25,-23.41,;16.92,-21.1,;20.92,-18.79,;22.26,-19.56,;22.26,-21.1,;23.6,-18.79,;24.93,-19.56,;26.26,-18.79,;26.26,-17.25,;27.6,-19.56,;28.93,-18.79,;27.6,-21.1,;26.26,-21.87,;26.27,-23.41,;24.95,-24.19,;23.6,-17.25,;24.93,-16.48,;22.26,-16.48,;14.25,-19.56,;14.25,-21.1,;12.93,-18.8,;11.6,-19.57,;10.26,-18.8,;10.26,-17.26,;8.92,-19.57,;7.59,-18.8,;7.59,-17.26,;6.25,-19.57,;6.25,-21.11,;4.92,-18.8,;3.59,-19.57,;3.59,-21.11,;2.25,-18.8,;2.25,-17.26,;.92,-19.57,;-.41,-18.8,;-.41,-17.26,;-1.75,-16.49,;-2.97,-17.43,;-4.24,-16.55,;-3.81,-15.08,;-2.27,-15.04,;-1.75,-19.57,;-1.75,-21.11,;-3.09,-18.8,;-4.42,-19.57,;-4.42,-21.11,;-5.76,-21.88,;-7.09,-21.11,;-5.76,-23.42,;-5.76,-18.8,;-5.76,-17.26,;-7.09,-19.57,;-8.41,-18.81,;-8.41,-17.27,;-7.08,-16.5,;-9.75,-16.5,;-9.71,-14.98,;-11.01,-14.18,;-10.97,-12.64,;-8.35,-14.24,;-7.04,-15.04,;-8.32,-12.7,;-6.99,-11.93,;-6.99,-10.39,;-5.65,-12.7,;-5.65,-14.24,;-4.31,-11.93,;-4.33,-10.39,;-5.67,-9.63,;-5.67,-8.09,;-7.01,-7.33,;-8.32,-8.11,;-7.02,-5.78,;-2.98,-9.62,;-3,-8.08,;-1.65,-10.38,;-.32,-9.61,;-.32,-8.07,;1.02,-7.3,;1.02,-5.76,;2.35,-8.07,;1.02,-10.38,;1.02,-11.92,;2.35,-9.61,;3.68,-10.38,;3.68,-11.92,;5.02,-12.69,;5.02,-14.23,;6.36,-11.92,;5.02,-9.61,;5.02,-8.07,;6.36,-10.38,;7.69,-9.61,;7.69,-8.07,;9.03,-7.3,;9.03,-5.76,;10.37,-5.01,;11.7,-5.78,;13.03,-5.01,;11.7,-7.32,;9.03,-10.38,;9.03,-11.92,;10.35,-9.6,;11.68,-10.37,;11.68,-11.91,;13.02,-12.68,;13.02,-14.22,;14.35,-14.99,;11.68,-14.99,;13.02,-9.6,;13.02,-8.06,;14.36,-10.37,;15.69,-9.6,;15.69,-8.06,;17.03,-7.29,;17.03,-5.75,;18.36,-8.06,;17.03,-10.37,;17.03,-11.91,;18.36,-9.6,;19.69,-10.37,;19.69,-11.91,;21.03,-12.68,;21.03,-14.22,;22.37,-14.99,;23.7,-14.22,;25.03,-14.99,;23.7,-12.69,;21.03,-9.6,;21.03,-8.06,;22.36,-10.37,;23.7,-9.62,;23.7,-8.07,;22.37,-7.3,;25.03,-7.31,;25.04,-5.77,;26.38,-5.01,;26.39,-3.46,;27.73,-2.7,;27.74,-1.17,;29.06,-3.49,;23.71,-4.98,;22.37,-5.74,;23.72,-3.44,;22.39,-2.67,;22.41,-1.15,;23.75,-.38,;23.75,1.16,;25.08,-1.15,;21.05,-3.44,;21.05,-4.98,;19.72,-2.67,;18.39,-3.44,;17.06,-2.67,;15.73,-3.45,;17.06,-1.13,;18.31,-.22,;17.83,1.24,;16.29,1.24,;15.81,-.22,;14.48,-1.01,;14.5,-2.55,;13.14,-.26,;12.66,1.2,;11.12,1.2,;10.65,-.26,;11.89,-1.17,;11.89,-2.71,;13.23,-3.48,;10.55,-3.49,;9.22,-2.72,;7.88,-3.49,;7.88,-5.03,;6.55,-2.72,;5.22,-3.49,;5.22,-5.03,;3.88,-5.8,;3.88,-2.72,;3.88,-1.18,;2.55,-3.49,;1.22,-2.72,;1.22,-1.18,;-.12,-.41,;-.12,1.13,;-1.43,1.9,;-2.77,1.13,;-4.1,1.9,;-2.77,-.4,;-.12,-3.49,;-1.45,-2.72,;-.12,-5.03,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 4 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121817 (CHEMBL437149 | [Trp11]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:56.56,104.104,41.41,2.2,8.12,88.88,20.20,177.181,79.79,124.124,74.75,198.202,68.68,wD:46.45,36.36,162.164,96.96,4.4,138.140,16.16,26.27,153.155,192.196,184.189,115.115,(18,-24.46,;18,-26,;16.68,-26.78,;15.34,-26,;16.68,-28.32,;18,-29.08,;19.34,-28.31,;19.34,-26.77,;20.68,-29.08,;20.68,-30.63,;19.34,-31.39,;19.34,-32.93,;18,-30.63,;22.01,-28.31,;23.34,-29.08,;23.34,-30.63,;24.68,-28.32,;26.02,-29.08,;27.34,-28.31,;27.34,-26.77,;28.68,-29.08,;30.02,-28.31,;28.68,-30.63,;27.34,-31.39,;27.35,-32.93,;26.04,-33.72,;24.68,-26.78,;26.02,-26,;23.34,-26,;15.34,-29.08,;15.34,-30.63,;14.01,-28.32,;12.68,-29.1,;11.34,-28.32,;11.34,-26.78,;10.01,-29.1,;8.67,-28.32,;8.67,-26.78,;7.33,-29.1,;7.33,-30.64,;6.01,-28.32,;4.68,-29.1,;4.68,-30.64,;3.34,-28.32,;3.34,-26.78,;2,-29.1,;.67,-28.32,;.67,-26.78,;-.67,-26.01,;-1.89,-26.95,;-3.16,-26.08,;-2.72,-24.61,;-1.18,-24.57,;-.67,-29.1,;-.67,-30.64,;-2.01,-28.32,;-3.34,-29.1,;-3.34,-30.64,;-4.67,-31.4,;-6,-30.64,;-4.67,-32.94,;-4.67,-28.32,;-4.67,-26.78,;-6,-29.1,;-7.33,-28.34,;-7.33,-26.79,;-5.99,-26.02,;-8.66,-26.02,;-8.63,-24.51,;-9.92,-23.7,;-9.88,-22.17,;-7.27,-23.76,;-5.96,-24.57,;-7.23,-22.23,;-5.9,-21.46,;-5.9,-19.92,;-4.56,-22.23,;-4.56,-23.77,;-3.22,-21.46,;-3.24,-19.92,;-4.58,-19.16,;-4.59,-17.61,;-5.92,-16.86,;-7.24,-17.64,;-5.93,-15.31,;-1.9,-19.14,;-1.92,-17.6,;-.57,-19.91,;.76,-19.14,;.76,-17.6,;2.11,-16.82,;2.11,-15.28,;3.44,-17.6,;2.11,-19.91,;2.11,-21.45,;3.44,-19.14,;4.77,-19.9,;4.77,-21.45,;6.11,-22.22,;6.11,-23.76,;7.43,-21.45,;6.11,-19.14,;6.11,-17.6,;7.44,-19.91,;8.77,-19.14,;8.77,-17.6,;10.11,-16.82,;10.11,-15.28,;11.45,-14.54,;12.79,-15.3,;14.12,-14.53,;12.79,-16.84,;10.11,-19.91,;10.11,-21.45,;11.44,-19.13,;12.77,-19.89,;12.77,-21.44,;14.11,-22.21,;14.11,-23.75,;15.44,-24.52,;12.77,-24.52,;14.11,-19.13,;14.11,-17.59,;15.44,-19.9,;16.78,-19.13,;16.78,-17.59,;18.1,-16.82,;19.34,-17.72,;20.58,-16.82,;20.11,-15.36,;20.87,-14.03,;20.09,-12.7,;18.54,-12.72,;17.79,-14.05,;18.57,-15.37,;18.11,-19.9,;18.11,-21.44,;19.44,-19.13,;20.77,-19.89,;20.77,-21.44,;22.11,-22.21,;22.11,-23.75,;23.45,-24.52,;24.79,-23.75,;26.12,-24.52,;24.79,-22.21,;22.11,-19.13,;22.11,-17.59,;23.45,-19.9,;24.79,-19.15,;24.79,-17.6,;23.45,-16.83,;26.12,-16.83,;26.13,-15.29,;27.47,-14.53,;27.48,-12.99,;28.81,-12.23,;28.83,-10.69,;30.14,-13.02,;24.8,-14.51,;23.46,-15.26,;24.81,-12.97,;23.48,-12.19,;23.49,-10.67,;24.84,-9.91,;24.84,-8.37,;26.17,-10.67,;22.14,-12.97,;22.14,-14.51,;20.8,-12.18,;20.83,-10.63,;19.51,-9.85,;19.54,-8.31,;18.17,-10.6,;17.65,-12.05,;16.13,-12.03,;15.68,-10.56,;16.93,-9.67,;16.95,-8.14,;18.27,-7.37,;15.61,-7.34,;15.19,-5.87,;13.64,-5.82,;13.11,-7.27,;14.35,-8.22,;13.05,-9.01,;13.1,-10.53,;11.69,-8.26,;10.39,-9.07,;9.03,-8.33,;8.97,-6.8,;7.73,-9.14,;6.38,-8.41,;6.32,-6.87,;4.96,-6.13,;5.04,-9.23,;5.09,-10.77,;3.71,-8.48,;2.39,-9.3,;2.43,-10.84,;1.12,-11.64,;1.16,-13.18,;-.15,-14,;-1.5,-13.27,;-2.79,-14.08,;-1.54,-11.73,;1.04,-8.57,;-.28,-9.38,;.99,-7.04,)| Show InChI InChI=1S/C128H211N45O35S/c1-16-65(10)101(170-119(202)84(47-64(8)9)169-124(207)102(69(14)176)171-107(190)73(129)37-43-209-15)123(206)149-53-96(181)152-66(11)104(187)153-67(12)106(189)163-86(49-71-52-141-60-151-71)118(201)168-87(50-95(133)180)110(193)147-55-98(183)156-88(58-174)120(203)154-68(13)105(188)159-79(32-35-93(131)178)113(196)165-83(46-63(6)7)116(199)166-82(45-62(4)5)115(198)161-77(28-21-40-144-128(139)140)111(194)162-80(33-36-94(132)179)114(197)167-85(48-70-51-145-74-25-18-17-24-72(70)74)117(200)160-76(27-20-39-143-127(137)138)108(191)146-54-97(182)155-78(31-34-92(130)177)112(195)164-81(44-61(2)3)109(192)150-57-100(185)172-41-23-30-91(172)125(208)173-42-22-29-90(173)122(205)148-56-99(184)157-89(59-175)121(204)158-75(103(134)186)26-19-38-142-126(135)136/h17-18,24-25,51-52,60-69,73,75-91,101-102,145,174-176H,16,19-23,26-50,53-59,129H2,1-15H3,(H2,130,177)(H2,131,178)(H2,132,179)(H2,133,180)(H2,134,186)(H,141,151)(H,146,191)(H,147,193)(H,148,205)(H,149,206)(H,150,192)(H,152,181)(H,153,187)(H,154,203)(H,155,182)(H,156,183)(H,157,184)(H,158,204)(H,159,188)(H,160,200)(H,161,198)(H,162,194)(H,163,189)(H,164,195)(H,165,196)(H,166,199)(H,167,197)(H,168,201)(H,169,207)(H,170,202)(H,171,190)(H4,135,136,142)(H4,137,138,143)(H4,139,140,144)/t65-,66-,67-,68-,69+,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,101-,102-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 4.80 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121798 (CHEMBL413884 | [Ala21]orexin-B) Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#16]-[#6])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O Show InChI InChI=1S/C120H210N42O35S/c1-19-61(12)93(159-111(191)78(47-60(10)11)158-116(196)94(66(17)165)160-100(180)67(121)36-42-198-18)115(195)139-49-88(170)141-62(13)96(176)142-63(14)97(177)143-64(15)99(179)153-79(48-87(125)169)103(183)137-51-90(172)146-80(54-163)112(192)144-65(16)98(178)149-72(31-34-85(123)167)106(186)156-77(46-59(8)9)110(190)157-76(45-58(6)7)109(189)151-70(27-22-39-135-120(131)132)104(184)152-73(32-35-86(124)168)107(187)155-75(44-57(4)5)108(188)150-69(26-21-38-134-119(129)130)101(181)136-50-89(171)145-71(30-33-84(122)166)105(185)154-74(43-56(2)3)102(182)140-53-92(174)161-40-24-29-83(161)117(197)162-41-23-28-82(162)114(194)138-52-91(173)147-81(55-164)113(193)148-68(95(126)175)25-20-37-133-118(127)128/h56-83,93-94,163-165H,19-55,121H2,1-18H3,(H2,122,166)(H2,123,167)(H2,124,168)(H2,125,169)(H2,126,175)(H,136,181)(H,137,183)(H,138,194)(H,139,195)(H,140,182)(H,141,170)(H,142,176)(H,143,177)(H,144,192)(H,145,171)(H,146,172)(H,147,173)(H,148,193)(H,149,178)(H,150,188)(H,151,189)(H,152,184)(H,153,179)(H,154,185)(H,155,187)(H,156,186)(H,157,190)(H,158,196)(H,159,191)(H,160,180)(H4,127,128,133)(H4,129,130,134)(H4,131,132,135)/t61-,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 5.70 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121760 (CHEMBL413285 | [D-Gln16]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:74.75,68.68,124.124,56.56,41.41,2.2,104.104,8.12,186.188,20.20,88.88,wD:79.79,132.132,156.156,46.45,192.194,115.115,36.36,147.147,4.4,16.16,26.27,96.96,171.173,178.181,(17.86,-16.69,;17.86,-18.23,;16.53,-19,;15.19,-18.23,;16.53,-20.54,;17.86,-21.31,;19.2,-20.54,;19.2,-19,;20.54,-21.31,;20.54,-22.85,;19.2,-23.62,;19.2,-25.16,;17.87,-22.85,;21.87,-20.54,;23.2,-21.31,;23.2,-22.85,;24.54,-20.54,;25.87,-21.31,;27.2,-20.54,;27.2,-19,;28.54,-21.31,;29.87,-20.54,;28.54,-22.85,;27.2,-23.62,;27.21,-25.16,;25.89,-25.93,;24.54,-19,;25.87,-18.23,;23.2,-18.23,;15.19,-21.31,;15.19,-22.85,;13.87,-20.54,;12.54,-21.31,;11.2,-20.54,;11.2,-19,;9.87,-21.32,;8.53,-20.55,;8.53,-19.01,;7.2,-21.32,;7.2,-22.86,;5.86,-20.54,;4.53,-21.31,;4.53,-22.85,;3.19,-20.54,;3.19,-19,;1.86,-21.32,;.53,-20.55,;.53,-19.01,;-.81,-18.24,;-2.03,-19.18,;-3.3,-18.3,;-2.86,-16.83,;-1.33,-16.79,;-.81,-21.32,;-.81,-22.86,;-2.14,-20.54,;-3.47,-21.31,;-3.47,-22.85,;-4.81,-23.62,;-6.14,-22.85,;-4.81,-25.16,;-4.81,-20.54,;-4.81,-19,;-6.15,-21.32,;-7.47,-20.56,;-7.47,-19.02,;-6.14,-18.25,;-8.8,-18.24,;-8.77,-16.73,;-10.06,-15.92,;-10.02,-14.39,;-7.41,-15.99,;-6.1,-16.79,;-7.37,-14.45,;-6.04,-13.68,;-6.04,-12.14,;-4.7,-14.45,;-4.7,-15.99,;-3.37,-13.68,;-3.38,-12.14,;-4.72,-11.38,;-4.73,-9.84,;-6.07,-9.08,;-7.38,-9.86,;-6.07,-7.53,;-2.04,-11.36,;-2.06,-9.82,;-.71,-12.13,;.62,-11.36,;.62,-9.82,;1.96,-9.05,;1.96,-7.51,;3.29,-9.82,;1.96,-12.13,;1.96,-13.67,;3.3,-11.36,;4.63,-12.13,;4.63,-13.67,;5.97,-14.44,;5.97,-15.98,;7.3,-13.67,;5.97,-11.36,;5.97,-9.82,;7.3,-12.13,;8.63,-11.36,;8.63,-9.82,;9.97,-9.05,;9.97,-7.51,;11.31,-6.76,;12.64,-7.53,;13.98,-6.76,;12.65,-9.06,;9.97,-12.13,;9.97,-13.67,;11.3,-11.35,;12.63,-12.12,;12.63,-13.66,;13.97,-14.43,;13.97,-15.97,;15.3,-16.74,;12.63,-16.74,;13.97,-11.35,;13.97,-9.81,;15.3,-12.12,;16.63,-11.35,;16.63,-9.81,;17.97,-9.04,;17.97,-7.5,;19.3,-9.81,;17.97,-12.12,;17.97,-13.66,;19.3,-11.35,;20.63,-12.12,;20.63,-13.66,;21.97,-14.43,;21.97,-15.97,;23.31,-16.74,;24.64,-15.97,;25.98,-16.74,;24.65,-14.43,;21.97,-11.35,;21.97,-9.81,;23.3,-12.12,;24.64,-11.37,;24.65,-9.82,;23.31,-9.05,;25.97,-9.05,;25.98,-7.52,;27.32,-6.76,;27.33,-5.21,;28.67,-4.45,;28.69,-2.92,;30,-5.24,;24.65,-6.73,;23.31,-7.49,;24.67,-5.19,;23.34,-4.42,;23.35,-2.9,;24.69,-2.13,;24.69,-.59,;26.02,-2.9,;22,-5.19,;22,-6.73,;20.66,-4.42,;19.33,-5.19,;18,-4.42,;16.67,-5.2,;18,-2.88,;19.25,-1.97,;18.77,-.51,;17.23,-.51,;16.76,-1.97,;15.43,-2.75,;15.44,-4.29,;14.08,-2,;13.61,-.54,;12.07,-.54,;11.59,-2,;12.84,-2.92,;12.84,-4.46,;14.17,-5.23,;11.5,-5.24,;10.16,-4.47,;8.83,-5.24,;8.83,-6.78,;7.49,-4.47,;6.16,-5.24,;6.16,-6.78,;4.82,-7.55,;4.82,-4.47,;4.82,-2.93,;3.5,-5.24,;2.17,-4.47,;2.17,-2.93,;.83,-2.16,;.83,-.62,;-.49,.15,;-1.83,-.61,;-3.16,.16,;-1.83,-2.15,;.83,-5.24,;-.51,-4.46,;.83,-6.78,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 5.80 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121811 (CHEMBL440060 | [Ala18]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:78.78,73.74,68.69,123.123,56.56,41.41,103.103,2.2,8.12,185.187,20.20,87.87,wD:131.131,155.155,191.193,114.114,46.45,36.36,146.146,4.4,95.95,16.16,26.27,170.172,177.180,(18.89,-13.52,;18.89,-15.06,;17.55,-15.83,;16.22,-15.06,;17.55,-17.37,;18.89,-18.14,;20.22,-17.36,;20.22,-15.82,;21.56,-18.13,;21.56,-19.67,;20.22,-20.44,;20.22,-21.98,;18.89,-19.67,;22.89,-17.36,;24.22,-18.14,;24.22,-19.68,;25.56,-17.37,;26.89,-18.14,;28.22,-17.36,;28.22,-15.82,;29.56,-18.13,;30.9,-17.36,;29.56,-19.67,;28.22,-20.44,;28.23,-21.98,;26.91,-22.76,;25.56,-15.83,;26.89,-15.06,;24.22,-15.06,;16.22,-18.14,;16.22,-19.68,;14.89,-17.37,;13.56,-18.14,;12.22,-17.37,;12.22,-15.83,;10.89,-18.14,;9.56,-17.37,;9.56,-15.83,;8.22,-18.14,;8.22,-19.68,;6.89,-17.37,;5.56,-18.14,;5.56,-19.68,;4.22,-17.37,;4.22,-15.83,;2.88,-18.14,;1.55,-17.37,;1.55,-15.83,;.21,-15.07,;-1.01,-16.01,;-2.28,-15.13,;-1.84,-13.66,;-.3,-13.62,;.21,-18.14,;.21,-19.68,;-1.12,-17.37,;-2.45,-18.14,;-2.45,-19.68,;-3.79,-20.45,;-5.12,-19.68,;-3.79,-21.99,;-3.79,-17.37,;-3.79,-15.83,;-5.12,-18.14,;-6.45,-17.39,;-6.45,-15.84,;-5.11,-15.08,;-7.78,-15.07,;-7.75,-13.56,;-9.04,-12.75,;-6.39,-12.81,;-5.08,-13.62,;-6.35,-11.28,;-5.02,-10.51,;-5.02,-8.97,;-3.68,-11.28,;-3.68,-12.82,;-2.35,-10.51,;-2.36,-8.97,;-3.7,-8.21,;-3.71,-6.66,;-5.04,-5.91,;-6.36,-6.69,;-5.05,-4.36,;-1.02,-8.19,;-1.04,-6.65,;.32,-8.96,;1.65,-8.19,;1.65,-6.65,;2.99,-5.88,;2.99,-4.34,;4.32,-6.65,;2.99,-8.96,;2.99,-10.5,;4.32,-8.19,;5.65,-8.96,;5.65,-10.5,;6.99,-11.27,;6.99,-12.81,;8.32,-10.5,;6.99,-8.19,;6.99,-6.65,;8.32,-8.96,;9.65,-8.19,;9.65,-6.65,;10.99,-5.88,;10.99,-4.34,;12.33,-3.59,;13.67,-4.36,;15,-3.59,;13.67,-5.89,;10.99,-8.96,;10.99,-10.5,;12.32,-8.18,;13.65,-8.95,;13.65,-10.49,;14.99,-11.26,;14.99,-12.8,;16.32,-13.57,;13.65,-13.57,;14.99,-8.18,;14.99,-6.64,;16.32,-8.95,;17.65,-8.18,;17.65,-6.64,;18.99,-5.87,;18.99,-4.33,;20.32,-6.64,;18.99,-8.95,;18.99,-10.49,;20.32,-8.18,;21.66,-8.95,;21.66,-10.49,;22.99,-11.26,;22.99,-12.8,;24.33,-13.57,;25.67,-12.8,;27,-13.57,;25.67,-11.26,;22.99,-8.18,;22.99,-6.64,;24.33,-8.95,;25.66,-8.2,;25.67,-6.65,;24.33,-5.88,;26.99,-5.88,;27.01,-4.35,;28.35,-3.59,;28.35,-2.04,;29.69,-1.28,;29.71,.25,;31.02,-2.07,;25.68,-3.56,;24.34,-4.32,;25.69,-2.02,;24.36,-1.25,;24.37,.27,;25.71,1.04,;25.71,2.58,;27.04,.27,;23.02,-2.02,;23.02,-3.56,;21.69,-1.25,;20.36,-2.02,;19.03,-1.25,;17.7,-2.03,;19.02,.29,;20.27,1.2,;19.79,2.66,;18.25,2.66,;17.78,1.2,;16.45,.42,;16.47,-1.12,;15.11,1.17,;14.63,2.63,;13.09,2.63,;12.61,1.17,;13.86,.25,;13.86,-1.29,;15.19,-2.06,;12.52,-2.07,;11.19,-1.3,;9.85,-2.07,;9.85,-3.6,;8.51,-1.3,;7.18,-2.07,;7.18,-3.6,;5.84,-4.37,;5.84,-1.3,;5.84,.24,;4.52,-2.07,;3.19,-1.3,;3.19,.24,;1.85,1.01,;1.85,2.55,;.53,3.32,;-.8,2.56,;-2.14,3.33,;-.81,1.02,;1.85,-2.07,;.52,-1.29,;1.85,-3.6,)| Show InChI InChI=1S/C123H212N44O34S/c1-19-63(12)96(164-115(196)81(47-62(10)11)163-119(200)97(68(17)169)165-103(184)70(124)36-42-202-18)118(199)143-52-92(175)147-65(14)100(181)149-67(16)102(183)157-82(48-69-50-136-57-145-69)114(195)162-83(49-90(128)173)106(187)141-51-91(174)146-64(13)99(180)148-66(15)101(182)153-75(31-34-88(126)171)109(190)160-80(46-61(8)9)113(194)161-79(45-60(6)7)112(193)155-73(27-22-39-139-123(134)135)107(188)156-76(32-35-89(127)172)110(191)159-78(44-59(4)5)111(192)154-72(26-21-38-138-122(132)133)104(185)140-53-93(176)150-74(30-33-87(125)170)108(189)158-77(43-58(2)3)105(186)144-55-95(178)166-40-24-29-86(166)120(201)167-41-23-28-85(167)117(198)142-54-94(177)151-84(56-168)116(197)152-71(98(129)179)25-20-37-137-121(130)131/h50,57-68,70-86,96-97,168-169H,19-49,51-56,124H2,1-18H3,(H2,125,170)(H2,126,171)(H2,127,172)(H2,128,173)(H2,129,179)(H,136,145)(H,140,185)(H,141,187)(H,142,198)(H,143,199)(H,144,186)(H,146,174)(H,147,175)(H,148,180)(H,149,181)(H,150,176)(H,151,177)(H,152,197)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,200)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 6 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121774 (CHEMBL264343 | [D-Leu11]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,wD:132.132,124.124,156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(18.29,-16.43,;18.29,-17.97,;16.96,-18.74,;15.62,-17.97,;16.96,-20.28,;18.29,-21.05,;19.62,-20.28,;19.62,-18.74,;20.96,-21.05,;20.96,-22.59,;19.62,-23.36,;19.62,-24.9,;18.29,-22.59,;22.29,-20.28,;23.62,-21.05,;23.62,-22.59,;24.96,-20.28,;26.29,-21.05,;27.63,-20.28,;27.63,-18.74,;28.97,-21.05,;30.3,-20.28,;28.97,-22.59,;27.63,-23.36,;27.64,-24.9,;26.31,-25.68,;24.96,-18.74,;26.29,-17.97,;23.62,-17.97,;15.62,-21.05,;15.62,-22.59,;14.29,-20.29,;12.96,-21.06,;11.62,-20.29,;11.62,-18.75,;10.29,-21.06,;8.96,-20.29,;8.96,-18.75,;7.62,-21.06,;7.62,-22.6,;6.29,-20.29,;4.96,-21.06,;4.96,-22.6,;3.62,-20.29,;3.62,-18.75,;2.29,-21.06,;.95,-20.29,;.95,-18.75,;-.38,-17.98,;-1.61,-18.92,;-2.87,-18.05,;-2.44,-16.57,;-.9,-16.53,;-.39,-21.06,;-.39,-22.6,;-1.72,-20.29,;-3.05,-21.06,;-3.05,-22.6,;-4.39,-23.37,;-5.72,-22.6,;-4.39,-24.91,;-4.39,-20.29,;-4.39,-18.75,;-5.72,-21.06,;-7.04,-20.31,;-7.05,-18.76,;-5.71,-17.99,;-8.38,-17.99,;-8.35,-16.48,;-9.64,-15.67,;-9.6,-14.13,;-6.99,-15.73,;-5.68,-16.54,;-6.95,-14.19,;-5.62,-13.42,;-5.62,-11.88,;-4.28,-14.19,;-4.28,-15.73,;-2.94,-13.42,;-2.96,-11.89,;-4.3,-11.13,;-4.31,-9.58,;-5.64,-8.82,;-6.96,-9.61,;-5.65,-7.28,;-1.62,-11.11,;-1.64,-9.57,;-.28,-11.88,;1.05,-11.11,;1.05,-9.57,;2.39,-8.8,;2.39,-7.26,;3.72,-9.57,;2.39,-11.88,;2.39,-13.42,;3.72,-11.1,;5.05,-11.87,;5.05,-13.41,;6.39,-14.18,;6.39,-15.72,;7.72,-13.41,;6.39,-11.1,;6.39,-9.56,;7.73,-11.88,;9.06,-11.11,;9.06,-9.57,;10.4,-8.8,;10.4,-7.26,;11.74,-6.5,;13.07,-7.27,;14.4,-6.5,;13.07,-8.81,;10.4,-11.88,;10.4,-13.42,;11.72,-11.1,;13.05,-11.87,;13.05,-13.41,;14.39,-14.18,;14.39,-15.72,;15.72,-16.49,;13.05,-16.49,;14.39,-11.1,;14.39,-9.56,;15.72,-11.87,;17.06,-11.1,;17.06,-9.56,;18.39,-8.79,;18.39,-7.25,;19.73,-9.56,;18.39,-11.87,;18.39,-13.41,;19.73,-11.1,;21.06,-11.87,;21.06,-13.41,;22.4,-14.18,;22.4,-15.72,;23.73,-16.49,;25.07,-15.72,;26.4,-16.49,;25.07,-14.18,;22.4,-11.1,;22.4,-9.56,;23.73,-11.87,;25.07,-11.11,;25.07,-9.57,;23.74,-8.8,;26.4,-8.8,;26.41,-7.26,;27.75,-6.5,;27.76,-4.96,;29.1,-4.2,;29.11,-2.66,;30.43,-4.98,;25.08,-6.48,;23.74,-7.24,;25.09,-4.94,;23.76,-4.17,;23.78,-2.64,;25.12,-1.87,;25.12,-.33,;26.45,-2.64,;22.42,-4.94,;22.42,-6.48,;21.09,-4.17,;19.76,-4.94,;18.43,-4.17,;17.1,-4.94,;18.43,-2.63,;19.67,-1.71,;19.2,-.25,;17.66,-.25,;17.18,-1.71,;15.85,-2.5,;15.87,-4.04,;14.51,-1.75,;14.03,-.29,;12.49,-.29,;12.01,-1.75,;13.26,-2.66,;13.26,-4.2,;14.6,-4.97,;11.92,-4.98,;10.59,-4.21,;9.25,-4.98,;9.25,-6.52,;7.92,-4.21,;6.59,-4.98,;6.59,-6.52,;5.25,-7.29,;5.25,-4.21,;5.25,-2.67,;3.92,-4.98,;2.59,-4.21,;2.59,-2.67,;1.25,-1.9,;1.25,-.36,;-.07,.41,;-1.4,-.36,;-2.73,.41,;-1.4,-1.9,;1.25,-4.98,;-.08,-4.21,;1.25,-6.52,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 7 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121776 (CHEMBL430313 | [D-His21]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,46.45,41.41,2.2,104.104,8.12,186.188,20.20,88.88,wD:132.132,156.156,192.194,115.115,36.36,147.147,4.4,16.16,26.27,96.96,171.173,178.181,(18.41,-18.9,;18.41,-20.44,;17.07,-21.21,;15.74,-20.44,;17.07,-22.75,;18.41,-23.52,;19.74,-22.74,;19.74,-21.21,;21.08,-23.51,;21.08,-25.05,;19.74,-25.82,;19.74,-27.36,;18.41,-25.05,;22.41,-22.74,;23.74,-23.52,;23.74,-25.06,;25.08,-22.75,;26.41,-23.52,;27.74,-22.74,;27.74,-21.2,;29.08,-23.51,;30.42,-22.74,;29.08,-25.05,;27.74,-25.82,;27.75,-27.36,;26.43,-28.14,;25.08,-21.21,;26.41,-20.44,;23.74,-20.44,;15.74,-23.52,;15.74,-25.06,;14.41,-22.75,;13.08,-23.52,;11.74,-22.75,;11.74,-21.21,;10.41,-23.52,;9.08,-22.76,;9.08,-21.22,;7.74,-23.52,;7.74,-25.06,;6.41,-22.75,;5.08,-23.52,;5.08,-25.06,;3.74,-22.75,;3.74,-21.21,;2.4,-23.52,;1.07,-22.76,;1.07,-21.22,;-.27,-20.45,;-1.49,-21.39,;-2.76,-20.51,;-2.32,-19.04,;-.78,-19,;-.27,-23.52,;-.27,-25.06,;-1.6,-22.75,;-2.93,-23.52,;-2.93,-25.06,;-4.27,-25.83,;-5.6,-25.06,;-4.27,-27.37,;-4.27,-22.75,;-4.27,-21.21,;-5.6,-23.52,;-6.93,-22.77,;-6.93,-21.22,;-5.59,-20.46,;-8.26,-20.45,;-8.23,-18.94,;-9.52,-18.13,;-9.48,-16.6,;-6.87,-18.19,;-5.56,-19,;-6.83,-16.66,;-5.5,-15.89,;-5.5,-14.35,;-4.16,-16.66,;-4.16,-18.2,;-2.83,-15.89,;-2.84,-14.35,;-4.18,-13.59,;-4.19,-12.04,;-5.52,-11.29,;-6.84,-12.07,;-5.53,-9.74,;-1.5,-13.57,;-1.52,-12.03,;-.16,-14.34,;1.17,-13.57,;1.17,-12.03,;2.51,-11.26,;2.51,-9.72,;3.84,-12.03,;2.51,-14.34,;2.51,-15.88,;3.84,-13.57,;5.17,-14.34,;5.17,-15.88,;6.51,-16.65,;6.51,-18.19,;7.84,-15.88,;6.51,-13.57,;6.51,-12.03,;7.84,-14.34,;9.17,-13.57,;9.17,-12.03,;10.51,-11.26,;10.51,-9.72,;11.85,-8.97,;13.19,-9.74,;14.52,-8.97,;13.19,-11.27,;10.51,-14.34,;10.51,-15.88,;11.84,-13.56,;13.17,-14.33,;13.17,-15.87,;14.51,-16.64,;14.51,-18.18,;15.84,-18.95,;13.17,-18.95,;14.51,-13.56,;14.51,-12.02,;15.84,-14.33,;17.17,-13.56,;17.17,-12.02,;18.51,-11.25,;18.51,-9.71,;19.84,-12.02,;18.51,-14.33,;18.51,-15.87,;19.84,-13.56,;21.17,-14.33,;21.17,-15.87,;22.51,-16.64,;22.51,-18.18,;23.85,-18.95,;25.19,-18.18,;26.52,-18.95,;25.19,-16.64,;22.51,-13.56,;22.51,-12.02,;23.85,-14.33,;25.18,-13.58,;25.19,-12.03,;23.85,-11.26,;26.51,-11.26,;26.53,-9.73,;27.87,-8.97,;27.87,-7.42,;29.21,-6.66,;29.23,-5.13,;30.54,-7.45,;25.2,-8.94,;23.86,-9.7,;25.21,-7.4,;23.88,-6.63,;23.89,-5.11,;25.23,-4.34,;25.23,-2.8,;26.56,-5.11,;22.54,-7.4,;22.54,-8.94,;21.21,-6.63,;19.88,-7.4,;18.55,-6.63,;17.22,-7.41,;18.54,-5.09,;19.79,-4.18,;19.31,-2.72,;17.77,-2.72,;17.3,-4.18,;15.97,-4.96,;15.99,-6.5,;14.63,-4.21,;14.15,-2.75,;12.61,-2.75,;12.13,-4.21,;13.38,-5.13,;13.38,-6.67,;14.71,-7.44,;12.04,-7.45,;10.71,-6.68,;9.37,-7.45,;9.37,-8.99,;8.03,-6.68,;6.7,-7.45,;6.7,-8.99,;5.36,-9.76,;5.36,-6.68,;5.36,-5.14,;4.04,-7.45,;2.71,-6.68,;2.71,-5.14,;1.37,-4.37,;1.37,-2.83,;.05,-2.06,;-1.28,-2.82,;-2.62,-2.05,;-1.29,-4.36,;1.37,-7.45,;.04,-6.67,;1.37,-8.99,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 7.30 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121781 (CHEMBL275985 | [Gly22]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:78.78,73.74,67.67,123.123,55.55,103.103,2.2,8.12,185.187,20.20,87.87,wD:131.131,155.155,191.193,114.114,45.44,36.36,146.146,4.4,95.95,16.16,26.27,170.172,177.180,(18.08,-21.19,;18.08,-22.73,;16.75,-23.5,;15.41,-22.73,;16.75,-25.04,;18.08,-25.81,;19.41,-25.04,;19.41,-23.5,;20.75,-25.81,;20.75,-27.35,;19.41,-28.12,;19.41,-29.66,;18.08,-27.35,;22.08,-25.04,;23.42,-25.81,;23.42,-27.35,;24.76,-25.04,;26.09,-25.81,;27.42,-25.04,;27.42,-23.5,;28.76,-25.81,;30.09,-25.04,;28.76,-27.35,;27.42,-28.12,;27.43,-29.66,;26.11,-30.44,;24.76,-23.5,;26.09,-22.73,;23.42,-22.73,;15.41,-25.81,;15.41,-27.35,;14.09,-25.05,;12.76,-25.82,;11.42,-25.05,;11.42,-23.51,;10.08,-25.82,;8.75,-25.05,;8.75,-23.51,;7.41,-25.82,;7.41,-27.36,;6.08,-25.05,;4.75,-25.82,;3.41,-25.05,;3.41,-23.51,;2.08,-25.82,;.75,-25.05,;.75,-23.51,;-.59,-22.74,;-1.82,-23.68,;-3.08,-22.8,;-2.65,-21.33,;-1.11,-21.29,;-.59,-25.82,;-.59,-27.36,;-1.93,-25.05,;-3.26,-25.82,;-3.26,-27.36,;-4.6,-28.13,;-5.93,-27.36,;-4.6,-29.67,;-4.6,-25.05,;-4.6,-23.51,;-5.93,-25.82,;-7.25,-25.06,;-7.25,-23.52,;-5.92,-22.75,;-8.59,-22.75,;-8.56,-21.23,;-9.85,-20.43,;-9.81,-18.89,;-7.19,-20.49,;-5.88,-21.29,;-7.16,-18.95,;-5.83,-18.18,;-5.83,-16.64,;-4.49,-18.95,;-4.49,-20.49,;-3.15,-18.18,;-3.17,-16.64,;-4.51,-15.88,;-4.52,-14.34,;-5.85,-13.58,;-7.16,-14.36,;-5.86,-12.03,;-1.82,-15.87,;-1.84,-14.33,;-.49,-16.63,;.84,-15.86,;.84,-14.32,;2.18,-13.55,;2.18,-12.01,;3.51,-14.32,;2.18,-16.63,;2.18,-18.17,;3.51,-15.86,;4.84,-16.63,;4.84,-18.17,;6.18,-18.94,;6.18,-20.48,;7.51,-18.17,;6.18,-15.86,;6.18,-14.32,;7.52,-16.63,;8.85,-15.86,;8.85,-14.32,;10.19,-13.55,;10.19,-12.01,;11.53,-11.26,;12.86,-12.03,;14.19,-11.26,;12.86,-13.57,;10.19,-16.63,;10.19,-18.17,;11.51,-15.85,;12.84,-16.62,;12.84,-18.16,;14.18,-18.93,;14.18,-20.47,;15.51,-21.24,;12.84,-21.24,;14.18,-15.85,;14.18,-14.31,;15.52,-16.62,;16.85,-15.85,;16.85,-14.31,;18.19,-13.54,;18.19,-12,;19.52,-14.31,;18.19,-16.62,;18.19,-18.16,;19.52,-15.85,;20.85,-16.62,;20.85,-18.16,;22.19,-18.93,;22.19,-20.47,;23.53,-21.24,;24.86,-20.47,;26.19,-21.24,;24.86,-18.94,;22.19,-15.85,;22.19,-14.31,;23.52,-16.62,;24.86,-15.87,;24.86,-14.32,;23.53,-13.55,;26.19,-13.56,;26.2,-12.02,;27.54,-11.26,;27.55,-9.71,;28.89,-8.95,;28.9,-7.42,;30.22,-9.74,;24.87,-11.23,;23.53,-11.99,;24.88,-9.69,;23.55,-8.92,;23.57,-7.4,;24.91,-6.63,;24.91,-5.09,;26.24,-7.4,;22.21,-9.69,;22.21,-11.23,;20.88,-8.92,;19.55,-9.69,;18.22,-8.92,;16.89,-9.7,;18.22,-7.38,;19.47,-6.47,;18.99,-5.01,;17.45,-5.01,;16.97,-6.47,;15.64,-7.26,;15.66,-8.8,;14.3,-6.51,;13.82,-5.05,;12.28,-5.05,;11.81,-6.51,;13.05,-7.42,;13.05,-8.96,;14.39,-9.73,;11.71,-9.74,;10.38,-8.97,;9.04,-9.74,;9.04,-11.28,;7.71,-8.97,;6.38,-9.74,;6.38,-11.28,;5.04,-12.05,;5.04,-8.97,;5.04,-7.43,;3.71,-9.74,;2.38,-8.97,;2.38,-7.43,;1.04,-6.66,;1.04,-5.12,;-.27,-4.35,;-1.61,-5.12,;-2.94,-4.35,;-1.61,-6.65,;1.04,-9.74,;-.29,-8.97,;1.04,-11.28,)| Show InChI InChI=1S/C122H210N44O35S/c1-17-63(12)96(163-113(195)79(45-62(10)11)162-118(200)97(66(15)169)164-101(183)68(123)34-40-202-16)117(199)143-49-90(174)146-64(13)99(181)139-50-92(176)149-80(46-67-48-135-57-145-67)112(194)161-81(47-89(127)173)104(186)141-52-93(177)150-82(55-167)114(196)147-65(14)100(182)153-73(29-32-87(125)171)107(189)159-78(44-61(8)9)111(193)160-77(43-60(6)7)110(192)155-71(25-20-37-138-122(133)134)105(187)156-74(30-33-88(126)172)108(190)158-76(42-59(4)5)109(191)154-70(24-19-36-137-121(131)132)102(184)140-51-91(175)148-72(28-31-86(124)170)106(188)157-75(41-58(2)3)103(185)144-54-95(179)165-38-22-27-85(165)119(201)166-39-21-26-84(166)116(198)142-53-94(178)151-83(56-168)115(197)152-69(98(128)180)23-18-35-136-120(129)130/h48,57-66,68-85,96-97,167-169H,17-47,49-56,123H2,1-16H3,(H2,124,170)(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,180)(H,135,145)(H,139,181)(H,140,184)(H,141,186)(H,142,198)(H,143,199)(H,144,185)(H,146,174)(H,147,196)(H,148,175)(H,149,176)(H,150,177)(H,151,178)(H,152,197)(H,153,182)(H,154,191)(H,155,192)(H,156,187)(H,157,188)(H,158,190)(H,159,189)(H,160,193)(H,161,194)(H,162,200)(H,163,195)(H,164,183)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)/t63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 7.5 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121764 (CHEMBL411116 | [D-Ser18]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,68.68,156.156,192.194,46.45,115.115,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.1,-15.41,;17.1,-16.95,;15.77,-17.72,;14.43,-16.95,;15.77,-19.26,;17.1,-20.03,;18.43,-19.26,;18.43,-17.72,;19.77,-20.03,;19.77,-21.57,;18.43,-22.34,;18.43,-23.88,;17.1,-21.57,;21.1,-19.26,;22.44,-20.03,;22.44,-21.57,;23.78,-19.26,;25.11,-20.03,;26.44,-19.26,;26.44,-17.72,;27.78,-20.03,;29.11,-19.26,;27.78,-21.57,;26.44,-22.34,;26.45,-23.88,;25.13,-24.66,;23.78,-17.72,;25.11,-16.95,;22.44,-16.95,;14.43,-20.03,;14.43,-21.57,;13.11,-19.27,;11.78,-20.04,;10.44,-19.27,;10.44,-17.73,;9.1,-20.04,;7.77,-19.27,;7.77,-17.73,;6.43,-20.04,;6.43,-21.58,;5.1,-19.27,;3.77,-20.04,;3.77,-21.58,;2.43,-19.27,;2.43,-17.73,;1.1,-20.04,;-.23,-19.27,;-.23,-17.73,;-1.57,-16.96,;-2.79,-17.9,;-4.06,-17.02,;-3.62,-15.55,;-2.09,-15.51,;-1.57,-20.04,;-1.57,-21.58,;-2.9,-19.27,;-4.24,-20.04,;-4.24,-21.58,;-5.57,-22.35,;-6.91,-21.58,;-5.57,-23.89,;-5.57,-19.27,;-5.57,-17.73,;-6.91,-20.04,;-8.23,-19.28,;-8.23,-17.74,;-6.9,-16.97,;-9.57,-16.97,;-9.53,-15.45,;-10.82,-14.65,;-10.78,-13.11,;-8.17,-14.71,;-6.86,-15.52,;-8.13,-13.17,;-6.8,-12.4,;-6.8,-10.86,;-5.46,-13.17,;-5.46,-14.71,;-4.13,-12.4,;-4.14,-10.86,;-5.48,-10.1,;-5.49,-8.56,;-6.83,-7.8,;-8.14,-8.58,;-6.83,-6.26,;-2.8,-10.09,;-2.82,-8.55,;-1.47,-10.85,;-.14,-10.08,;-.14,-8.54,;1.2,-7.77,;1.2,-6.23,;2.53,-8.54,;1.2,-10.85,;1.2,-12.39,;2.54,-10.08,;3.87,-10.85,;3.87,-12.39,;5.21,-13.16,;5.21,-14.7,;6.54,-12.39,;5.21,-10.08,;5.21,-8.54,;6.54,-10.85,;7.87,-10.08,;7.87,-8.54,;9.21,-7.77,;9.21,-6.23,;10.55,-5.48,;11.88,-6.25,;13.22,-5.48,;11.89,-7.79,;9.21,-10.85,;9.21,-12.39,;10.53,-10.07,;11.87,-10.84,;11.87,-12.38,;13.21,-13.15,;13.21,-14.69,;14.54,-15.46,;11.87,-15.46,;13.21,-10.07,;13.21,-8.53,;14.54,-10.84,;15.87,-10.07,;15.87,-8.53,;17.21,-7.76,;17.21,-6.22,;18.54,-8.53,;17.21,-10.84,;17.21,-12.38,;18.54,-10.07,;19.87,-10.84,;19.87,-12.38,;21.21,-13.15,;21.21,-14.69,;22.55,-15.46,;23.88,-14.69,;25.22,-15.46,;23.88,-13.16,;21.21,-10.07,;21.21,-8.53,;22.54,-10.84,;23.88,-10.09,;23.88,-8.54,;22.55,-7.78,;25.21,-7.78,;25.22,-6.24,;26.56,-5.48,;26.57,-3.93,;27.91,-3.18,;27.92,-1.64,;29.24,-3.96,;23.89,-5.45,;22.55,-6.21,;23.91,-3.91,;22.58,-3.14,;22.59,-1.62,;23.93,-.85,;23.93,.69,;25.26,-1.62,;21.24,-3.91,;21.24,-5.45,;19.9,-3.14,;18.57,-3.91,;17.24,-3.14,;15.91,-3.92,;17.24,-1.6,;18.49,-.69,;18.01,.77,;16.47,.77,;15.99,-.69,;14.67,-1.48,;14.68,-3.02,;13.32,-.73,;12.85,.73,;11.3,.73,;10.83,-.73,;12.08,-1.64,;12.08,-3.18,;13.41,-3.95,;10.73,-3.96,;9.4,-3.19,;8.06,-3.96,;8.06,-5.5,;6.73,-3.19,;5.4,-3.96,;5.4,-5.5,;4.06,-6.27,;4.06,-3.19,;4.06,-1.65,;2.74,-3.96,;1.41,-3.19,;1.41,-1.65,;.07,-.88,;.07,.66,;-1.25,1.43,;-2.59,.66,;-3.92,1.43,;-2.59,-.88,;.07,-3.96,;-1.27,-3.19,;.07,-5.5,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL KEGG PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 7.90 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121788 (CHEMBL441918 | [Ala11]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.125,56.56,41.41,104.104,2.2,8.12,183.185,20.20,88.88,wD:129.129,153.153,115.115,46.45,189.191,36.36,144.144,4.4,96.96,16.16,26.27,168.170,175.178,(18.29,-16.64,;18.29,-18.18,;16.96,-18.95,;15.62,-18.18,;16.96,-20.49,;18.29,-21.26,;19.62,-20.49,;19.62,-18.95,;20.96,-21.26,;20.96,-22.8,;19.62,-23.57,;19.62,-25.11,;18.29,-22.8,;22.29,-20.49,;23.62,-21.26,;23.62,-22.8,;24.96,-20.49,;26.29,-21.26,;27.63,-20.49,;27.63,-18.95,;28.97,-21.26,;30.3,-20.49,;28.97,-22.8,;27.63,-23.57,;27.64,-25.11,;26.31,-25.89,;24.96,-18.95,;26.29,-18.18,;23.62,-18.18,;15.62,-21.26,;15.62,-22.8,;14.29,-20.5,;12.96,-21.27,;11.62,-20.5,;11.62,-18.96,;10.29,-21.27,;8.96,-20.5,;8.96,-18.96,;7.62,-21.27,;7.62,-22.81,;6.29,-20.5,;4.96,-21.27,;4.96,-22.81,;3.62,-20.5,;3.62,-18.96,;2.28,-21.27,;.95,-20.5,;.95,-18.96,;-.38,-18.19,;-1.61,-19.13,;-2.87,-18.26,;-2.44,-16.78,;-.9,-16.74,;-.38,-21.27,;-.38,-22.81,;-1.72,-20.5,;-3.05,-21.27,;-3.05,-22.81,;-4.39,-23.58,;-5.72,-22.81,;-4.39,-25.12,;-4.39,-20.5,;-4.39,-18.96,;-5.72,-21.27,;-7.04,-20.52,;-7.05,-18.97,;-5.71,-18.2,;-8.38,-18.2,;-8.35,-16.68,;-9.64,-15.88,;-9.6,-14.34,;-6.99,-15.94,;-5.68,-16.75,;-6.95,-14.4,;-5.62,-13.63,;-5.62,-12.09,;-4.28,-14.4,;-4.28,-15.94,;-2.94,-13.63,;-2.96,-12.09,;-4.3,-11.33,;-4.31,-9.79,;-5.64,-9.03,;-6.95,-9.82,;-5.65,-7.49,;-1.62,-11.32,;-1.64,-9.78,;-.28,-12.08,;1.05,-11.31,;1.05,-9.77,;2.39,-9,;2.39,-7.46,;3.72,-9.77,;2.39,-12.08,;2.39,-13.62,;3.72,-11.31,;5.05,-12.08,;5.05,-13.62,;6.39,-14.39,;6.39,-15.93,;7.72,-13.62,;6.39,-11.31,;6.39,-9.77,;7.72,-12.08,;9.06,-11.31,;9.06,-9.77,;10.39,-9,;10.39,-7.46,;11.73,-6.71,;13.07,-7.48,;14.4,-6.71,;13.07,-9.02,;10.39,-12.08,;10.39,-13.62,;11.72,-11.3,;13.05,-12.07,;13.05,-13.61,;14.39,-14.38,;14.39,-15.92,;15.72,-16.69,;13.05,-16.69,;14.39,-11.3,;14.39,-9.76,;15.72,-12.08,;17.05,-11.31,;17.05,-9.77,;18.39,-12.08,;18.39,-13.62,;19.73,-11.3,;21.06,-12.07,;21.06,-13.61,;22.4,-14.38,;22.4,-15.92,;23.73,-16.69,;25.07,-15.93,;26.4,-16.7,;25.07,-14.39,;22.4,-11.3,;22.4,-9.76,;23.73,-12.08,;25.07,-11.32,;25.07,-9.78,;23.73,-9.01,;26.4,-9.01,;26.41,-7.47,;27.75,-6.71,;27.76,-5.17,;29.1,-4.41,;29.11,-2.87,;30.43,-5.19,;25.08,-6.69,;23.74,-7.45,;25.09,-5.15,;23.76,-4.38,;23.78,-2.85,;25.11,-2.08,;25.11,-.54,;26.45,-2.85,;22.42,-5.15,;22.42,-6.69,;21.09,-4.37,;19.76,-5.14,;18.43,-4.38,;17.1,-5.15,;18.43,-2.84,;19.67,-1.92,;19.2,-.46,;17.66,-.46,;17.18,-1.92,;15.85,-2.71,;15.87,-4.25,;14.51,-1.96,;14.03,-.5,;12.49,-.5,;12.01,-1.96,;13.26,-2.87,;13.26,-4.41,;14.59,-5.18,;11.92,-5.19,;10.59,-4.42,;9.25,-5.19,;9.25,-6.73,;7.92,-4.42,;6.59,-5.19,;6.59,-6.73,;5.25,-7.5,;5.25,-4.42,;5.25,-2.88,;3.92,-5.19,;2.59,-4.42,;2.59,-2.88,;1.25,-2.11,;1.25,-.57,;-.07,.2,;-1.4,-.57,;-2.73,.2,;-1.4,-2.11,;1.25,-5.19,;-.08,-4.42,;1.25,-6.73,)| Show InChI InChI=1S/C120H206N44O35S/c1-17-60(10)93(161-111(193)77(44-59(8)9)160-116(198)94(65(15)167)162-100(182)67(121)34-40-200-16)115(197)140-48-88(172)143-61(11)96(178)144-62(12)99(181)155-78(45-66-47-133-55-142-66)110(192)159-79(46-87(125)171)103(185)138-50-90(174)148-80(53-165)112(194)146-64(14)98(180)152-73(30-33-86(124)170)107(189)157-76(43-58(6)7)109(191)158-75(42-57(4)5)108(190)153-70(25-20-37-136-120(131)132)105(187)154-72(29-32-85(123)169)104(186)145-63(13)97(179)151-69(24-19-36-135-119(129)130)101(183)137-49-89(173)147-71(28-31-84(122)168)106(188)156-74(41-56(2)3)102(184)141-52-92(176)163-38-22-27-83(163)117(199)164-39-21-26-82(164)114(196)139-51-91(175)149-81(54-166)113(195)150-68(95(126)177)23-18-35-134-118(127)128/h47,55-65,67-83,93-94,165-167H,17-46,48-54,121H2,1-16H3,(H2,122,168)(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,177)(H,133,142)(H,137,183)(H,138,185)(H,139,196)(H,140,197)(H,141,184)(H,143,172)(H,144,178)(H,145,186)(H,146,194)(H,147,173)(H,148,174)(H,149,175)(H,150,195)(H,151,179)(H,152,180)(H,153,190)(H,154,187)(H,155,181)(H,156,188)(H,157,189)(H,158,191)(H,159,192)(H,160,198)(H,161,193)(H,162,182)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t60-,61-,62-,63-,64-,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 8.10 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50445183 (CHEMBL438397) Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O Show InChI InChI=1S/C79H125N23O22/c1-15-41(10)64(78(123)100-55(25-40(8)9)77(122)102-65(45(14)103)79(124)95-52(66(82)111)22-37(2)3)101-62(108)34-86-68(113)43(12)91-69(114)44(13)92-73(118)57(28-48-31-84-36-89-48)99-76(121)58(29-59(81)105)93-61(107)33-85-67(112)42(11)90-60(106)32-87-71(116)56(27-47-30-83-35-88-47)98-75(120)54(24-39(6)7)97-74(119)53(23-38(4)5)96-72(117)51(20-21-63(109)110)94-70(115)50(80)26-46-16-18-49(104)19-17-46/h16-19,30-31,35-45,50-58,64-65,103-104H,15,20-29,32-34,80H2,1-14H3,(H2,81,105)(H2,82,111)(H,83,88)(H,84,89)(H,85,112)(H,86,113)(H,87,116)(H,90,106)(H,91,114)(H,92,118)(H,93,107)(H,94,115)(H,95,124)(H,96,117)(H,97,119)(H,98,120)(H,99,121)(H,100,123)(H,101,108)(H,102,122)(H,109,110)/t41-,42-,43-,44-,45+,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 8.30 | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay | ACS Med Chem Lett 4: 1224-1227 (2013) Article DOI: 10.1021/ml400333a BindingDB Entry DOI: 10.7270/Q2VD70ZQ | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121805 (CHEMBL430064 | [Ala10]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,124.124,68.68,56.56,41.41,104.104,2.2,8.12,180.182,88.88,20.20,wD:132.133,150.150,115.115,46.45,186.188,36.36,4.4,141.141,96.96,16.16,26.27,165.167,172.175,(17.61,-17.46,;17.61,-19,;16.28,-19.77,;14.94,-19,;16.28,-21.31,;17.61,-22.08,;18.94,-21.3,;18.94,-19.77,;20.28,-22.07,;20.28,-23.61,;18.94,-24.38,;18.94,-25.92,;17.61,-23.61,;21.61,-21.3,;22.94,-22.08,;22.94,-23.62,;24.28,-21.31,;25.61,-22.08,;26.95,-21.3,;26.95,-19.76,;28.29,-22.07,;29.62,-21.3,;28.29,-23.61,;26.95,-24.38,;26.96,-25.92,;25.63,-26.7,;24.28,-19.77,;25.61,-19,;22.94,-19,;14.94,-22.08,;14.94,-23.62,;13.61,-21.31,;12.28,-22.08,;10.94,-21.31,;10.94,-19.77,;9.61,-22.08,;8.28,-21.31,;8.28,-19.77,;6.94,-22.08,;6.94,-23.62,;5.61,-21.31,;4.28,-22.08,;4.28,-23.62,;2.94,-21.31,;2.94,-19.77,;1.61,-22.08,;.28,-21.31,;.28,-19.77,;-1.06,-19.01,;-2.29,-19.95,;-3.55,-19.07,;-3.12,-17.6,;-1.58,-17.56,;-1.06,-22.08,;-1.06,-23.62,;-2.4,-21.31,;-3.73,-22.08,;-3.73,-23.62,;-5.07,-24.39,;-6.4,-23.62,;-5.07,-25.93,;-5.07,-21.31,;-5.07,-19.77,;-6.4,-22.08,;-7.72,-21.33,;-7.73,-19.78,;-6.39,-19.02,;-9.06,-19.01,;-9.03,-17.5,;-10.32,-16.69,;-10.28,-15.16,;-7.66,-16.75,;-6.35,-17.56,;-7.63,-15.22,;-6.3,-14.45,;-6.3,-12.91,;-4.96,-15.22,;-4.96,-16.76,;-3.62,-14.45,;-3.64,-12.91,;-4.98,-12.15,;-4.99,-10.6,;-6.32,-9.85,;-7.63,-10.63,;-6.33,-8.3,;-2.29,-12.13,;-2.32,-10.59,;-.96,-12.9,;.37,-12.13,;.37,-10.59,;1.71,-9.82,;1.71,-8.28,;3.04,-10.59,;1.71,-12.9,;1.71,-14.44,;3.04,-12.13,;4.37,-12.9,;4.37,-14.44,;5.71,-15.21,;5.71,-16.75,;7.04,-14.44,;5.71,-12.13,;5.71,-10.59,;7.05,-12.9,;8.38,-12.13,;8.38,-10.59,;9.72,-9.82,;9.72,-8.28,;11.06,-7.53,;12.39,-8.3,;13.72,-7.53,;12.39,-9.83,;9.72,-12.9,;9.72,-14.44,;11.04,-12.12,;12.37,-12.89,;12.37,-14.43,;13.71,-15.2,;13.71,-16.74,;15.04,-17.51,;12.37,-17.51,;13.71,-12.12,;13.71,-10.58,;15.04,-12.89,;16.37,-12.12,;16.37,-10.58,;17.71,-9.81,;17.71,-8.27,;19.05,-10.58,;17.71,-12.89,;17.71,-14.43,;19.05,-12.12,;20.38,-12.89,;20.38,-14.43,;21.72,-12.12,;21.72,-10.58,;23.05,-12.89,;24.39,-12.14,;24.39,-10.59,;23.06,-9.82,;25.72,-9.82,;25.73,-8.29,;27.07,-7.53,;27.08,-5.98,;28.42,-5.22,;28.43,-3.69,;29.75,-6.01,;24.4,-7.5,;23.06,-8.26,;24.41,-5.96,;23.08,-5.19,;23.1,-3.67,;24.44,-2.9,;24.44,-1.36,;25.77,-3.67,;21.74,-5.96,;21.74,-7.5,;20.41,-5.19,;19.08,-5.96,;17.75,-5.19,;16.42,-5.97,;17.75,-3.65,;18.99,-2.74,;18.52,-1.28,;16.98,-1.28,;16.5,-2.74,;15.17,-3.52,;15.19,-5.06,;13.83,-2.77,;13.35,-1.31,;11.81,-1.31,;11.33,-2.77,;12.58,-3.69,;12.58,-5.23,;13.92,-6,;11.24,-6.01,;9.91,-5.24,;8.57,-6.01,;8.57,-7.55,;7.24,-5.24,;5.91,-6.01,;5.91,-7.55,;4.57,-8.32,;4.57,-5.24,;4.57,-3.7,;3.24,-6.01,;1.91,-5.24,;1.91,-3.7,;.57,-2.93,;.57,-1.39,;-.75,-.62,;-2.08,-1.38,;-3.41,-.61,;-2.08,-2.92,;.57,-6.01,;-.76,-5.23,;.57,-7.55,)| Show InChI InChI=1S/C120H205N41O35S/c1-19-61(12)94(158-112(190)78(44-60(10)11)157-117(195)95(66(17)164)159-101(179)68(121)34-39-197-18)116(194)137-48-89(169)140-63(14)98(176)141-64(15)100(178)151-79(45-67-47-131-55-139-67)111(189)156-80(46-88(125)168)103(181)135-50-91(171)145-81(53-162)113(191)143-65(16)99(177)148-72(29-32-86(123)166)106(184)154-77(43-59(8)9)110(188)155-76(42-58(6)7)109(187)149-70(25-21-36-133-120(129)130)104(182)150-73(30-33-87(124)167)107(185)153-75(41-57(4)5)108(186)142-62(13)97(175)134-49-90(170)144-71(28-31-85(122)165)105(183)152-74(40-56(2)3)102(180)138-52-93(173)160-37-23-27-84(160)118(196)161-38-22-26-83(161)115(193)136-51-92(172)146-82(54-163)114(192)147-69(96(126)174)24-20-35-132-119(127)128/h47,55-66,68-84,94-95,162-164H,19-46,48-54,121H2,1-18H3,(H2,122,165)(H2,123,166)(H2,124,167)(H2,125,168)(H2,126,174)(H,131,139)(H,134,175)(H,135,181)(H,136,193)(H,137,194)(H,138,180)(H,140,169)(H,141,176)(H,142,186)(H,143,191)(H,144,170)(H,145,171)(H,146,172)(H,147,192)(H,148,177)(H,149,187)(H,150,182)(H,151,178)(H,152,183)(H,153,185)(H,154,184)(H,155,188)(H,156,189)(H,157,195)(H,158,190)(H,159,179)(H4,127,128,132)(H4,129,130,133)/t61-,62-,63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,94-,95-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 9.10 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121763 (CHEMBL410960 | [D-Arg10]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:74.75,124.124,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,132.132,79.79,wD:156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(17.68,-16.63,;17.68,-18.17,;16.35,-18.94,;15.01,-18.17,;16.35,-20.48,;17.68,-21.25,;19.01,-20.48,;19.01,-18.94,;20.35,-21.25,;20.35,-22.79,;19.01,-23.56,;19.01,-25.1,;17.68,-22.79,;21.68,-20.48,;23.02,-21.25,;23.02,-22.79,;24.36,-20.48,;25.69,-21.25,;27.02,-20.48,;27.02,-18.94,;28.36,-21.25,;29.69,-20.48,;28.36,-22.79,;27.02,-23.56,;27.03,-25.1,;25.71,-25.88,;24.36,-18.94,;25.69,-18.17,;23.02,-18.17,;15.01,-21.25,;15.01,-22.79,;13.69,-20.49,;12.36,-21.26,;11.02,-20.49,;11.02,-18.95,;9.68,-21.26,;8.35,-20.49,;8.35,-18.95,;7.01,-21.26,;7.01,-22.8,;5.68,-20.49,;4.35,-21.26,;4.35,-22.8,;3.01,-20.49,;3.01,-18.95,;1.68,-21.26,;.35,-20.49,;.35,-18.95,;-.99,-18.18,;-2.21,-19.12,;-3.48,-18.25,;-3.04,-16.77,;-1.51,-16.73,;-.99,-21.26,;-.99,-22.8,;-2.32,-20.49,;-3.66,-21.26,;-3.66,-22.8,;-5,-23.57,;-6.33,-22.8,;-5,-25.11,;-5,-20.49,;-5,-18.95,;-6.33,-21.26,;-7.65,-20.51,;-7.65,-18.96,;-6.32,-18.19,;-8.99,-18.19,;-8.95,-16.68,;-10.25,-15.87,;-10.2,-14.33,;-7.59,-15.93,;-6.28,-16.74,;-7.55,-14.39,;-6.22,-13.62,;-6.22,-12.08,;-4.88,-14.39,;-4.88,-15.93,;-3.55,-13.62,;-3.57,-12.09,;-4.9,-11.33,;-4.91,-9.78,;-6.25,-9.02,;-7.56,-9.81,;-6.25,-7.48,;-2.22,-11.31,;-2.24,-9.77,;-.89,-12.08,;.44,-11.31,;.44,-9.77,;1.78,-9,;1.78,-7.46,;3.11,-9.77,;1.78,-12.08,;1.78,-13.62,;3.12,-11.3,;4.45,-12.07,;4.45,-13.61,;5.79,-14.38,;5.79,-15.92,;7.12,-13.61,;5.79,-11.3,;5.79,-9.76,;7.12,-12.08,;8.45,-11.31,;8.45,-9.77,;9.79,-9,;9.79,-7.46,;11.13,-6.7,;12.46,-7.47,;13.8,-6.7,;12.47,-9.01,;9.79,-12.08,;9.79,-13.62,;11.11,-11.3,;12.45,-12.07,;12.45,-13.61,;13.78,-14.38,;13.78,-15.92,;15.12,-16.69,;12.45,-16.69,;13.78,-11.3,;13.78,-9.76,;15.12,-12.07,;16.45,-11.3,;16.45,-9.76,;17.79,-8.99,;17.79,-7.45,;19.12,-9.76,;17.79,-12.07,;17.79,-13.61,;19.12,-11.3,;20.45,-12.07,;20.45,-13.61,;21.79,-14.38,;21.79,-15.92,;23.13,-16.69,;24.46,-15.92,;25.8,-16.69,;24.46,-14.38,;21.79,-11.3,;21.79,-9.76,;23.12,-12.07,;24.46,-11.31,;24.46,-9.77,;23.13,-9,;25.79,-9,;25.8,-7.46,;27.14,-6.7,;27.15,-5.16,;28.49,-4.4,;28.5,-2.86,;29.82,-5.18,;24.47,-6.68,;23.13,-7.44,;24.49,-5.14,;23.16,-4.37,;23.17,-2.84,;24.51,-2.07,;24.51,-.53,;25.84,-2.84,;21.82,-5.14,;21.82,-6.68,;20.48,-4.37,;19.15,-5.14,;17.82,-4.37,;16.49,-5.14,;17.82,-2.83,;19.07,-1.91,;18.59,-.45,;17.05,-.45,;16.57,-1.91,;15.25,-2.7,;15.26,-4.24,;13.9,-1.95,;13.42,-.49,;11.88,-.49,;11.41,-1.95,;12.65,-2.86,;12.65,-4.4,;13.99,-5.17,;11.31,-5.18,;9.98,-4.41,;8.64,-5.18,;8.64,-6.72,;7.31,-4.41,;5.98,-5.18,;5.98,-6.72,;4.64,-7.49,;4.64,-4.41,;4.64,-2.87,;3.32,-5.18,;1.98,-4.41,;1.98,-2.87,;.65,-2.1,;.65,-.56,;-.67,.21,;-2.01,-.56,;-3.34,.21,;-2.01,-2.1,;.65,-5.18,;-.69,-4.41,;.65,-6.72,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 9.80 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121808 (CHEMBL263628 | [Ala19]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:80.80,75.76,69.69,125.125,56.56,41.41,105.105,2.2,8.12,187.189,20.20,89.89,64.65,wD:133.133,157.157,193.195,116.116,46.45,36.36,148.148,4.4,97.97,16.16,26.27,172.174,179.182,(19.38,-15.85,;19.38,-17.39,;18.05,-18.16,;16.71,-17.39,;18.05,-19.7,;19.38,-20.47,;20.72,-19.7,;20.72,-18.16,;22.06,-20.47,;22.06,-22.01,;20.72,-22.78,;20.72,-24.32,;19.39,-22.01,;23.39,-19.7,;24.72,-20.47,;24.72,-22.01,;26.06,-19.7,;27.39,-20.47,;28.72,-19.7,;28.72,-18.16,;30.06,-20.47,;31.39,-19.7,;30.06,-22.01,;28.72,-22.78,;28.73,-24.32,;27.41,-25.1,;26.06,-18.16,;27.39,-17.39,;24.72,-17.39,;16.71,-20.47,;16.71,-22.01,;15.39,-19.71,;14.06,-20.48,;12.72,-19.71,;12.72,-18.17,;11.39,-20.48,;10.06,-19.71,;10.06,-18.17,;8.72,-20.48,;8.72,-22.02,;7.38,-19.71,;6.05,-20.48,;6.05,-22.02,;4.71,-19.71,;4.71,-18.17,;3.38,-20.48,;2.05,-19.71,;2.05,-18.17,;.71,-17.4,;-.51,-18.34,;-1.78,-17.47,;-1.34,-15.99,;.2,-15.95,;.71,-20.48,;.71,-22.02,;-.62,-19.71,;-1.95,-20.48,;-1.95,-22.02,;-3.29,-22.79,;-4.62,-22.02,;-3.29,-24.33,;-3.29,-19.71,;-3.29,-18.17,;-4.62,-20.48,;-5.95,-19.73,;-7.28,-20.5,;-5.95,-18.18,;-4.61,-17.41,;-7.28,-17.41,;-7.25,-15.9,;-8.54,-15.09,;-8.5,-13.55,;-5.89,-15.15,;-4.58,-15.96,;-5.85,-13.61,;-4.52,-12.84,;-4.52,-11.3,;-3.18,-13.61,;-3.18,-15.15,;-1.85,-12.84,;-1.86,-11.31,;-3.2,-10.55,;-3.21,-9,;-4.54,-8.24,;-5.86,-9.03,;-4.55,-6.7,;-.52,-10.53,;-.54,-8.99,;.82,-11.3,;2.15,-10.53,;2.15,-8.99,;3.49,-8.22,;3.49,-6.68,;4.82,-8.99,;3.49,-11.3,;3.49,-12.84,;4.82,-10.52,;6.15,-11.29,;6.15,-12.83,;7.49,-13.6,;7.49,-15.14,;8.82,-12.83,;7.49,-10.52,;7.49,-8.98,;8.82,-11.3,;10.15,-10.53,;10.15,-8.99,;11.49,-8.22,;11.49,-6.68,;12.83,-5.92,;14.17,-6.69,;15.5,-5.92,;14.17,-8.23,;11.49,-11.3,;11.49,-12.84,;12.82,-10.52,;14.15,-11.29,;14.15,-12.83,;15.49,-13.6,;15.49,-15.14,;16.82,-15.91,;14.15,-15.91,;15.49,-10.52,;15.49,-8.98,;16.82,-11.29,;18.15,-10.52,;18.15,-8.98,;19.49,-8.21,;19.49,-6.67,;20.82,-8.98,;19.49,-11.29,;19.49,-12.83,;20.82,-10.52,;22.15,-11.29,;22.15,-12.83,;23.49,-13.6,;23.49,-15.14,;24.83,-15.91,;26.16,-15.14,;27.5,-15.91,;26.17,-13.6,;23.49,-10.52,;23.49,-8.98,;24.83,-11.29,;26.16,-10.53,;26.17,-8.99,;24.83,-8.22,;27.49,-8.22,;27.5,-6.68,;28.84,-5.92,;28.85,-4.38,;30.19,-3.62,;30.21,-2.08,;31.52,-4.4,;26.17,-5.9,;24.83,-6.66,;26.19,-4.36,;24.86,-3.59,;24.87,-2.06,;26.21,-1.29,;26.21,.25,;27.54,-2.06,;23.52,-4.36,;23.52,-5.9,;22.18,-3.59,;20.85,-4.36,;19.53,-3.59,;18.2,-4.36,;19.52,-2.05,;20.77,-1.13,;20.29,.33,;18.75,.33,;18.28,-1.13,;16.95,-1.92,;16.96,-3.46,;15.6,-1.17,;15.13,.29,;13.59,.29,;13.11,-1.17,;14.36,-2.08,;14.36,-3.62,;15.69,-4.39,;13.02,-4.4,;11.69,-3.63,;10.35,-4.4,;10.35,-5.94,;9.01,-3.63,;7.68,-4.4,;7.68,-5.94,;6.34,-6.71,;6.34,-3.63,;6.34,-2.09,;5.02,-4.4,;3.69,-3.63,;3.69,-2.09,;2.35,-1.32,;2.35,.22,;1.03,.99,;-.31,.22,;-1.64,.99,;-.31,-1.32,;2.35,-4.4,;1.02,-3.63,;2.35,-5.94,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)163-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)101(183)157-82(48-69-50-137-57-145-69)114(196)162-83(49-91(129)175)110(192)148-67(16)102(184)164-85(56-170)116(198)149-66(15)100(182)153-75(31-34-89(127)173)108(190)160-80(46-61(8)9)113(195)161-79(45-60(6)7)112(194)155-73(27-22-39-140-124(135)136)106(188)156-76(32-35-90(128)174)109(191)159-78(44-59(4)5)111(193)154-72(26-21-38-139-123(133)134)104(186)141-52-93(177)150-74(30-33-88(126)172)107(189)158-77(43-58(2)3)105(187)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-84(55-169)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,186)(H,142,200)(H,143,201)(H,144,187)(H,146,176)(H,147,181)(H,148,192)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,195)(H,162,196)(H,163,202)(H,164,184)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50596486 (CHEMBL5203887) Show SMILES COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(ccc4OC)-c4cccc(c4)C(=O)N(C)C)cc23)c1 |r| | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
TBA | Citation and Details Article DOI: 10.1016/j.bmcl.2022.128555 BindingDB Entry DOI: 10.7270/Q23J3J0T | ||||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121799 (CHEMBL409967 | [Gly23]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:78.78,73.74,67.67,123.123,55.55,40.40,103.103,2.2,8.12,185.187,20.20,87.87,wD:131.131,155.155,191.193,114.114,45.44,146.146,4.4,95.95,16.16,26.27,170.172,177.180,(17.33,-18.35,;17.33,-19.89,;16,-20.66,;14.66,-19.89,;16,-22.19,;17.33,-22.97,;18.66,-22.19,;18.66,-20.65,;20,-22.96,;20,-24.5,;18.66,-25.27,;18.66,-26.81,;17.33,-24.5,;21.33,-22.19,;22.66,-22.97,;22.66,-24.5,;24,-22.19,;25.33,-22.97,;26.67,-22.19,;26.67,-20.65,;28.01,-22.96,;29.34,-22.19,;28.01,-24.5,;26.67,-25.27,;26.68,-26.81,;25.35,-27.59,;24,-20.66,;25.33,-19.89,;22.66,-19.89,;14.66,-22.97,;14.66,-24.5,;13.33,-22.2,;12,-22.97,;10.66,-22.2,;10.66,-20.66,;9.33,-22.97,;8,-22.2,;6.66,-22.97,;6.66,-24.51,;5.33,-22.2,;4,-22.97,;4,-24.51,;2.66,-22.2,;2.66,-20.66,;1.32,-22.97,;-.01,-22.2,;-.01,-20.66,;-1.35,-19.9,;-2.57,-20.83,;-3.84,-19.96,;-3.4,-18.49,;-1.86,-18.44,;-1.35,-22.97,;-1.35,-24.51,;-2.68,-22.2,;-4.01,-22.97,;-4.01,-24.51,;-5.35,-25.28,;-6.68,-24.51,;-5.35,-26.82,;-5.35,-22.2,;-5.35,-20.66,;-6.68,-22.97,;-8,-22.22,;-8.01,-20.67,;-6.67,-19.9,;-9.34,-19.9,;-9.31,-18.39,;-10.6,-17.58,;-10.56,-16.05,;-7.95,-17.64,;-6.64,-18.45,;-7.91,-16.11,;-6.58,-15.34,;-6.58,-13.8,;-5.24,-16.11,;-5.24,-17.65,;-3.91,-15.33,;-3.92,-13.8,;-5.26,-13.04,;-5.27,-11.49,;-6.6,-10.74,;-7.92,-11.52,;-6.61,-9.19,;-2.58,-13.02,;-2.6,-11.48,;-1.24,-13.79,;.09,-13.02,;.09,-11.48,;1.43,-10.71,;1.43,-9.17,;2.76,-11.48,;1.43,-13.79,;1.43,-15.33,;2.76,-13.02,;4.09,-13.79,;4.09,-15.33,;5.43,-16.1,;5.43,-17.64,;6.76,-15.33,;5.43,-13.02,;5.43,-11.48,;6.77,-13.79,;8.1,-13.02,;8.1,-11.48,;9.44,-10.71,;9.44,-9.17,;10.78,-8.42,;12.11,-9.18,;13.44,-8.41,;12.11,-10.72,;9.44,-13.79,;9.44,-15.33,;10.76,-13.01,;12.09,-13.78,;12.09,-15.32,;13.43,-16.09,;13.43,-17.63,;14.76,-18.4,;12.09,-18.4,;13.43,-13.01,;13.43,-11.47,;14.76,-13.78,;16.09,-13.01,;16.09,-11.47,;17.43,-10.7,;17.43,-9.16,;18.77,-11.47,;17.43,-13.78,;17.43,-15.32,;18.77,-13.01,;20.1,-13.78,;20.1,-15.32,;21.44,-16.09,;21.44,-17.63,;22.77,-18.4,;24.11,-17.63,;25.44,-18.4,;24.11,-16.09,;21.44,-13.01,;21.44,-11.47,;22.77,-13.78,;24.11,-13.02,;24.11,-11.48,;22.78,-10.71,;25.44,-10.71,;25.45,-9.17,;26.79,-8.42,;26.8,-6.87,;28.14,-6.11,;28.15,-4.57,;29.47,-6.9,;24.12,-8.39,;22.78,-9.15,;24.13,-6.85,;22.8,-6.08,;22.82,-4.56,;24.16,-3.79,;24.16,-2.25,;25.49,-4.56,;21.46,-6.85,;21.46,-8.39,;20.13,-6.08,;18.8,-6.85,;17.47,-6.08,;16.14,-6.85,;17.47,-4.54,;18.71,-3.63,;18.24,-2.17,;16.7,-2.17,;16.22,-3.63,;14.89,-4.41,;14.91,-5.95,;13.55,-3.66,;13.07,-2.2,;11.53,-2.2,;11.05,-3.66,;12.3,-4.57,;12.3,-6.11,;13.64,-6.88,;10.96,-6.89,;9.63,-6.12,;8.29,-6.89,;8.29,-8.43,;6.96,-6.12,;5.63,-6.89,;5.63,-8.43,;4.29,-9.2,;4.29,-6.12,;4.29,-4.58,;2.96,-6.89,;1.63,-6.12,;1.63,-4.58,;.29,-3.81,;.29,-2.27,;-1.03,-1.5,;-2.36,-2.27,;-3.69,-1.5,;-2.36,-3.81,;.29,-6.89,;-1.04,-6.12,;.29,-8.43,)| Show InChI InChI=1S/C122H210N44O35S/c1-17-63(12)96(163-113(195)79(45-62(10)11)162-118(200)97(66(15)169)164-101(183)68(123)34-40-202-16)117(199)143-49-90(174)139-50-91(175)146-64(13)99(181)156-80(46-67-48-135-57-145-67)112(194)161-81(47-89(127)173)104(186)141-52-93(177)149-82(55-167)114(196)147-65(14)100(182)152-73(29-32-87(125)171)107(189)159-78(44-61(8)9)111(193)160-77(43-60(6)7)110(192)154-71(25-20-37-138-122(133)134)105(187)155-74(30-33-88(126)172)108(190)158-76(42-59(4)5)109(191)153-70(24-19-36-137-121(131)132)102(184)140-51-92(176)148-72(28-31-86(124)170)106(188)157-75(41-58(2)3)103(185)144-54-95(179)165-38-22-27-85(165)119(201)166-39-21-26-84(166)116(198)142-53-94(178)150-83(56-168)115(197)151-69(98(128)180)23-18-35-136-120(129)130/h48,57-66,68-85,96-97,167-169H,17-47,49-56,123H2,1-16H3,(H2,124,170)(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,180)(H,135,145)(H,139,174)(H,140,184)(H,141,186)(H,142,198)(H,143,199)(H,144,185)(H,146,175)(H,147,196)(H,148,176)(H,149,177)(H,150,178)(H,151,197)(H,152,182)(H,153,191)(H,154,192)(H,155,187)(H,156,181)(H,157,188)(H,158,190)(H,159,189)(H,160,193)(H,161,194)(H,162,200)(H,163,195)(H,164,183)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)/t63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50121802 (CHEMBL439288 | [D-Ala22]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,41.41,(18.9,-17.32,;18.9,-18.86,;17.57,-19.63,;16.23,-18.86,;17.57,-21.17,;18.9,-21.94,;20.24,-21.17,;20.24,-19.63,;21.58,-21.94,;21.58,-23.48,;20.24,-24.25,;20.24,-25.79,;18.91,-23.48,;22.91,-21.17,;24.24,-21.94,;24.24,-23.48,;25.58,-21.17,;26.91,-21.94,;28.24,-21.17,;28.24,-19.63,;29.58,-21.94,;30.91,-21.17,;29.58,-23.48,;28.24,-24.25,;28.25,-25.79,;26.93,-26.57,;25.58,-19.63,;26.91,-18.86,;24.24,-18.86,;16.23,-21.94,;16.23,-23.48,;14.91,-21.18,;13.58,-21.95,;12.24,-21.18,;12.24,-19.64,;10.91,-21.95,;9.58,-21.18,;9.58,-19.64,;8.24,-21.95,;8.24,-23.49,;6.9,-21.18,;5.57,-21.95,;5.58,-23.49,;4.23,-21.18,;4.23,-19.64,;2.9,-21.95,;1.57,-21.18,;1.57,-19.64,;.23,-18.87,;-.99,-19.81,;-2.26,-18.93,;-1.82,-17.46,;-.28,-17.42,;.23,-21.95,;.23,-23.49,;-1.1,-21.18,;-2.43,-21.95,;-2.43,-23.49,;-3.77,-24.26,;-5.1,-23.49,;-3.77,-25.8,;-3.77,-21.18,;-3.77,-19.64,;-5.1,-21.95,;-6.43,-21.19,;-6.43,-19.65,;-5.1,-18.88,;-7.76,-18.88,;-7.73,-17.36,;-9.02,-16.56,;-8.98,-15.02,;-6.37,-16.62,;-5.06,-17.43,;-6.33,-15.08,;-5,-14.31,;-5,-12.77,;-3.66,-15.08,;-3.66,-16.62,;-2.33,-14.31,;-2.34,-12.77,;-3.68,-12.01,;-3.69,-10.47,;-5.02,-9.71,;-6.34,-10.49,;-5.03,-8.17,;-1,-12,;-1.02,-10.46,;.34,-12.76,;1.67,-11.99,;1.67,-10.45,;3.01,-9.68,;3.01,-8.14,;4.34,-10.45,;3.01,-12.76,;3.01,-14.3,;4.34,-11.99,;5.67,-12.76,;5.67,-14.3,;7.01,-15.07,;7.01,-16.61,;8.34,-14.3,;7.01,-11.99,;7.01,-10.45,;8.34,-12.76,;9.67,-11.99,;9.67,-10.45,;11.01,-9.68,;11.01,-8.14,;12.35,-7.39,;13.69,-8.16,;15.02,-7.39,;13.69,-9.7,;11.01,-12.76,;11.01,-14.3,;12.34,-11.98,;13.67,-12.75,;13.67,-14.29,;15.01,-15.06,;15.01,-16.6,;16.34,-17.37,;13.67,-17.37,;15.01,-11.98,;15.01,-10.44,;16.34,-12.75,;17.67,-11.98,;17.67,-10.45,;19.01,-9.68,;19.01,-8.14,;20.34,-10.45,;19.01,-12.75,;19.01,-14.29,;20.34,-11.98,;21.67,-12.75,;21.67,-14.29,;23.01,-15.06,;23.01,-16.6,;24.35,-17.37,;25.68,-16.6,;27.02,-17.37,;25.69,-15.07,;23.01,-11.98,;23.01,-10.44,;24.35,-12.75,;25.68,-12,;25.69,-10.45,;24.35,-9.69,;27.01,-9.69,;27.02,-8.15,;28.36,-7.39,;28.37,-5.85,;29.71,-5.09,;29.73,-3.55,;31.04,-5.87,;25.69,-7.36,;24.35,-8.12,;25.71,-5.83,;24.38,-5.06,;24.39,-3.53,;25.73,-2.76,;25.73,-1.22,;27.06,-3.53,;23.04,-5.83,;23.04,-7.36,;21.7,-5.05,;20.37,-5.82,;19.05,-5.05,;17.72,-5.83,;19.04,-3.51,;20.29,-2.6,;19.81,-1.14,;18.27,-1.14,;17.8,-2.6,;16.47,-3.39,;16.48,-4.93,;15.12,-2.64,;14.65,-1.18,;13.11,-1.18,;12.63,-2.64,;13.88,-3.55,;13.88,-5.09,;15.21,-5.86,;12.54,-5.87,;11.21,-5.1,;9.87,-5.87,;9.87,-7.41,;8.53,-5.1,;7.2,-5.87,;7.2,-7.41,;5.86,-8.18,;5.86,-5.1,;5.86,-3.56,;4.54,-5.87,;3.21,-5.1,;3.21,-3.56,;1.87,-2.79,;1.87,-1.25,;.55,-.48,;-.79,-1.25,;-2.12,-.48,;-.79,-2.79,;1.87,-5.87,;.54,-5.1,;1.87,-7.41,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65+,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 22 | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Agonist activity against human orexin 1 receptor; EC50; nM | Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Orexin/Hypocretin receptor type 1 (Homo sapiens (Human)) | BDBM50579705 (CHEMBL5070320) Show SMILES COc1ccc(cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1)-c1cccc(c1)C(=O)N(C)Cc1ccncc1 | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem | Article PubMed | n/a | n/a | n/a | n/a | 24 | n/a | n/a | n/a | n/a |
TBA | Assay Description Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization... | Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00841 BindingDB Entry DOI: 10.7270/Q2W66QMS | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
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