Found 195 hits with Last Name = 'letari' and Initial = 'o' 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 |
|---|
Vasoactive intestinal polypeptide receptor 1
(Homo sapiens (Human)) | BDBM50435130
(CHEMBL1893324)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O Show InChI InChI=1S/C147H238N44O42S/c1-18-75(12)115(143(231)182-97(56-72(6)7)131(219)174-94(118(156)206)61-108(153)199)189-140(228)106(68-193)186-135(223)102(63-110(155)201)179-132(220)96(55-71(4)5)176-133(221)98(58-81-37-41-84(196)42-38-81)177-126(214)88(33-23-26-49-149)168-124(212)89(34-24-27-50-150)172-141(229)113(73(8)9)187-119(207)76(13)165-122(210)93(47-53-234-17)171-128(216)92(45-46-107(152)198)170-123(211)87(32-22-25-48-148)167-125(213)90(35-28-51-162-146(157)158)169-130(218)95(54-70(2)3)175-127(215)91(36-29-52-163-147(159)160)173-144(232)116(78(15)194)190-137(225)99(59-82-39-43-85(197)44-40-82)178-134(222)101(62-109(154)200)180-136(224)104(65-112(204)205)184-145(233)117(79(16)195)191-138(226)100(57-80-30-20-19-21-31-80)183-142(230)114(74(10)11)188-120(208)77(14)166-129(217)103(64-111(202)203)181-139(227)105(67-192)185-121(209)86(151)60-83-66-161-69-164-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,192-197H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,201)(H2,156,206)(H,161,164)(H,165,210)(H,166,217)(H,167,213)(H,168,212)(H,169,218)(H,170,211)(H,171,216)(H,172,229)(H,173,232)(H,174,219)(H,175,215)(H,176,221)(H,177,214)(H,178,222)(H,179,220)(H,180,224)(H,181,227)(H,182,231)(H,183,230)(H,184,233)(H,185,209)(H,186,223)(H,187,207)(H,188,208)(H,189,228)(H,190,225)(H,191,226)(H,202,203)(H,204,205)(H4,157,158,162)(H4,159,160,163)/t75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human VPAC1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50015490
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0760 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human neuropeptide Y receptor type 2 by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 1
(Homo sapiens (Human)) | BDBM50015490
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.0960 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human neuropeptide Y receptor type 1 by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50335566
(CHEMBL1651026 | Substance P [Sar9,Met(O2)11])Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7](-[#6])-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]S([#6])(=O)=O)-[#6](-[#7])=O |r| Show InChI InChI=1S/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NK1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Neurotensin receptor type 1
(Homo sapiens (Human)) | BDBM50130880
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.270 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NTS1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Galanin receptor type 1
(Homo sapiens (Human)) | BDBM50378616
(GALANIN)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r,wU:119.123,135.139,162.167,173.179,200.207,224.233,13.20,42.48,50.61,113.119,93.96,wD:2.2,127.131,145.150,156.161,183.190,191.198,216.224,4.4,8.8,23.23,34.40,66.69,71.76,77.84,85.92,97.112,(19.04,-36.25,;18.27,-34.92,;16.73,-34.92,;15.96,-36.25,;15.96,-33.59,;14.42,-33.59,;13.65,-34.92,;14.42,-36.25,;12.11,-34.92,;11.34,-36.25,;11.34,-33.59,;9.8,-33.59,;9.03,-34.92,;9.03,-32.26,;9.8,-30.92,;9.03,-29.59,;9.66,-28.19,;8.52,-27.16,;7.18,-27.92,;7.5,-29.43,;7.49,-32.26,;6.72,-33.59,;7.49,-34.92,;5.19,-33.67,;4.35,-34.96,;2.86,-34.56,;2.78,-33.03,;4.21,-32.48,;4.62,-30.99,;6.1,-30.59,;3.53,-29.9,;2.04,-30.3,;.95,-29.21,;-.53,-29.61,;1.35,-27.72,;.26,-26.63,;-1.23,-27.03,;-2.31,-25.94,;-1.62,-28.52,;2.83,-27.32,;3.24,-25.83,;2.15,-24.75,;4.72,-25.44,;5.81,-26.53,;5.41,-28.01,;3.93,-28.41,;6.5,-29.11,;5.24,-23.51,;3.83,-22.09,;2.34,-22.49,;4.34,-20.16,;5.83,-19.76,;6.92,-20.85,;8.4,-20.45,;9.5,-21.54,;9.09,-23.02,;10.19,-24.11,;7.61,-23.42,;6.52,-22.33,;2.93,-18.75,;1.44,-19.14,;1.04,-20.63,;.03,-17.72,;-1.46,-18.12,;-1.86,-19.61,;-.77,-20.7,;-3.35,-20.01,;-3.75,-21.5,;-4.43,-18.92,;-5.93,-19.32,;-6.32,-20.81,;-7.01,-18.23,;-8.5,-18.63,;-8.9,-20.12,;-6.61,-16.74,;-7.7,-15.65,;-9.19,-16.05,;-7.3,-14.17,;-8.39,-13.08,;-9.88,-13.47,;-10.97,-12.39,;-10.28,-14.97,;-5.82,-13.77,;-5.42,-12.28,;-6.51,-11.19,;-3.93,-11.88,;-3.53,-10.4,;-4.62,-9.31,;-6.11,-9.71,;-4.22,-7.82,;-2.84,-12.97,;-1.35,-12.57,;-.95,-11.09,;-.27,-13.66,;1.22,-13.27,;2.31,-14.35,;1.91,-15.84,;3.79,-13.96,;4.12,-12.45,;5.58,-11.97,;6.06,-10.51,;7.59,-10.51,;8.07,-11.97,;9.48,-12.6,;9.64,-14.13,;8.39,-15.04,;6.99,-14.41,;6.82,-12.88,;4.89,-15.04,;4.49,-16.53,;3,-16.93,;5.58,-17.62,;7.06,-17.22,;-.66,-15.15,;.43,-16.24,;-2.15,-15.55,;16.73,-32.26,;18.27,-32.26,;15.96,-30.92,;16.73,-29.59,;15.96,-28.26,;14.42,-28.26,;13.65,-29.59,;13.65,-26.93,;18.27,-29.59,;19.04,-28.26,;19.04,-30.92,;20.57,-30.92,;21.35,-32.26,;22.88,-32.26,;23.66,-33.59,;23.66,-30.92,;21.35,-29.59,;22.88,-29.59,;20.57,-28.26,;21.35,-26.93,;20.57,-25.59,;21.35,-24.26,;20.72,-22.86,;21.87,-21.82,;23.2,-22.59,;22.88,-24.09,;22.88,-26.93,;23.66,-28.26,;23.66,-25.59,;25.19,-25.59,;25.97,-26.93,;27.5,-26.93,;28.27,-25.59,;29.81,-25.59,;30.58,-24.26,;32.12,-24.26,;29.81,-22.92,;25.97,-24.26,;27.5,-24.26,;25.19,-22.92,;25.97,-21.59,;27.5,-21.59,;28.27,-20.26,;25.19,-20.26,;25.97,-18.92,;23.66,-20.26,;22.88,-18.92,;21.35,-18.92,;20.57,-17.59,;19.04,-17.59,;18.27,-16.26,;19.04,-14.93,;20.57,-14.93,;21.35,-16.26,;23.66,-17.59,;25.19,-17.59,;22.88,-16.26,;23.66,-14.93,;22.88,-13.59,;23.66,-12.26,;23.03,-10.86,;24.18,-9.82,;25.51,-10.59,;25.19,-12.1,;25.19,-14.93,;25.97,-16.26,;25.97,-13.59,;27.5,-13.59,;28.27,-14.93,;29.81,-14.93,;30.58,-16.26,;30.58,-13.59,;28.27,-12.26,;29.81,-12.26,;27.5,-10.93,;28.27,-9.6,;29.81,-9.6,;30.58,-10.93,;32.12,-10.93,;32.89,-12.26,;34.43,-12.26,;27.5,-8.26,;28.27,-6.92,;25.97,-8.26,;25.19,-6.92,;23.66,-6.92,;22.88,-5.59,;21.35,-5.59,;20.57,-4.26,;21.35,-2.93,;20.57,-1.59,;22.88,-2.93,;23.66,-4.26,;25.97,-5.59,;27.5,-5.59,;25.19,-4.26,;25.97,-2.93,;27.5,-2.93,;28.27,-4.26,;28.27,-1.59,;29.81,-1.59,;30.58,-2.93,;32.12,-2.93,;32.89,-4.26,;32.89,-1.59,;30.58,-.26,;32.12,-.26,;29.81,1.07,;30.58,2.4,;29.81,3.74,;32.12,2.4,;32.89,3.74,;32.89,1.07,)| Show InChI InChI=1S/C146H213N43O40/c1-15-75(10)119(187-123(207)78(13)167-129(213)101(51-84-60-154-68-162-84)182-143(227)110-31-24-42-189(110)116(200)65-161-124(208)93(43-71(2)3)173-130(214)95(45-73(6)7)174-132(216)98(49-82-34-38-88(194)39-35-82)170-114(198)63-159-122(206)77(12)166-141(225)108(66-190)186-137(221)105(55-112(150)196)179-131(215)96(46-74(8)9)183-145(229)120(79(14)192)188-140(224)100(168-113(197)58-148)50-83-59-158-90-28-20-19-27-89(83)90)144(228)184-107(57-118(203)204)139(223)180-104(54-111(149)195)136(220)178-102(52-85-61-155-69-163-85)134(218)172-92(30-23-41-157-146(152)153)127(211)185-109(67-191)142(226)176-99(47-80-25-17-16-18-26-80)133(217)177-103(53-86-62-156-70-164-86)135(219)181-106(56-117(201)202)138(222)171-91(29-21-22-40-147)126(210)175-97(48-81-32-36-87(193)37-33-81)125(209)160-64-115(199)169-94(44-72(4)5)128(212)165-76(11)121(151)205/h16-20,25-28,32-39,59-62,68-79,91-110,119-120,158,190-194H,15,21-24,29-31,40-58,63-67,147-148H2,1-14H3,(H2,149,195)(H2,150,196)(H2,151,205)(H,154,162)(H,155,163)(H,156,164)(H,159,206)(H,160,209)(H,161,208)(H,165,212)(H,166,225)(H,167,213)(H,168,197)(H,169,199)(H,170,198)(H,171,222)(H,172,218)(H,173,214)(H,174,216)(H,175,210)(H,176,226)(H,177,217)(H,178,220)(H,179,215)(H,180,223)(H,181,219)(H,182,227)(H,183,229)(H,184,228)(H,185,211)(H,186,221)(H,187,207)(H,188,224)(H,201,202)(H,203,204)(H4,152,153,157)/t75-,76-,77-,78-,79+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.460 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human GAL1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50333104
(CHEMBL389521 | H-FGGFTGARKSARKLANQ-NH2 | N/OFQ-NH2...)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#7])=O Show InChI InChI=1S/C79H130N28O21/c1-41(2)33-54(73(124)96-44(5)67(118)104-56(36-59(84)111)74(125)99-49(64(85)115)27-28-58(83)110)105-71(122)50(23-13-15-29-80)102-70(121)53(26-18-32-91-79(88)89)101-66(117)43(4)97-76(127)57(40-108)106-72(123)51(24-14-16-30-81)103-69(120)52(25-17-31-90-78(86)87)100-65(116)42(3)95-61(113)39-94-77(128)63(45(6)109)107-75(126)55(35-47-21-11-8-12-22-47)98-62(114)38-92-60(112)37-93-68(119)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,108-109H,13-18,23-40,80-82H2,1-6H3,(H2,83,110)(H2,84,111)(H2,85,115)(H,92,112)(H,93,119)(H,94,128)(H,95,113)(H,96,124)(H,97,127)(H,98,114)(H,99,125)(H,100,116)(H,101,117)(H,102,121)(H,103,120)(H,104,118)(H,105,122)(H,106,123)(H,107,126)(H4,86,87,90)(H4,88,89,91)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.480 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NOP receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50366495
((+)butaclamol | CHEMBL1255588)Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r| Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.740 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human dopamine D2S receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM22567
(3H]pyrilamine | CHEMBL511 | Dorantamin | Mepyramin...)Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 0.950 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human histamine H1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18207
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human glucocorticoid receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Galanin receptor type 2
(Homo sapiens (Human)) | BDBM50378616
(GALANIN)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r,wU:119.123,135.139,162.167,173.179,200.207,224.233,13.20,42.48,50.61,113.119,93.96,wD:2.2,127.131,145.150,156.161,183.190,191.198,216.224,4.4,8.8,23.23,34.40,66.69,71.76,77.84,85.92,97.112,(19.04,-36.25,;18.27,-34.92,;16.73,-34.92,;15.96,-36.25,;15.96,-33.59,;14.42,-33.59,;13.65,-34.92,;14.42,-36.25,;12.11,-34.92,;11.34,-36.25,;11.34,-33.59,;9.8,-33.59,;9.03,-34.92,;9.03,-32.26,;9.8,-30.92,;9.03,-29.59,;9.66,-28.19,;8.52,-27.16,;7.18,-27.92,;7.5,-29.43,;7.49,-32.26,;6.72,-33.59,;7.49,-34.92,;5.19,-33.67,;4.35,-34.96,;2.86,-34.56,;2.78,-33.03,;4.21,-32.48,;4.62,-30.99,;6.1,-30.59,;3.53,-29.9,;2.04,-30.3,;.95,-29.21,;-.53,-29.61,;1.35,-27.72,;.26,-26.63,;-1.23,-27.03,;-2.31,-25.94,;-1.62,-28.52,;2.83,-27.32,;3.24,-25.83,;2.15,-24.75,;4.72,-25.44,;5.81,-26.53,;5.41,-28.01,;3.93,-28.41,;6.5,-29.11,;5.24,-23.51,;3.83,-22.09,;2.34,-22.49,;4.34,-20.16,;5.83,-19.76,;6.92,-20.85,;8.4,-20.45,;9.5,-21.54,;9.09,-23.02,;10.19,-24.11,;7.61,-23.42,;6.52,-22.33,;2.93,-18.75,;1.44,-19.14,;1.04,-20.63,;.03,-17.72,;-1.46,-18.12,;-1.86,-19.61,;-.77,-20.7,;-3.35,-20.01,;-3.75,-21.5,;-4.43,-18.92,;-5.93,-19.32,;-6.32,-20.81,;-7.01,-18.23,;-8.5,-18.63,;-8.9,-20.12,;-6.61,-16.74,;-7.7,-15.65,;-9.19,-16.05,;-7.3,-14.17,;-8.39,-13.08,;-9.88,-13.47,;-10.97,-12.39,;-10.28,-14.97,;-5.82,-13.77,;-5.42,-12.28,;-6.51,-11.19,;-3.93,-11.88,;-3.53,-10.4,;-4.62,-9.31,;-6.11,-9.71,;-4.22,-7.82,;-2.84,-12.97,;-1.35,-12.57,;-.95,-11.09,;-.27,-13.66,;1.22,-13.27,;2.31,-14.35,;1.91,-15.84,;3.79,-13.96,;4.12,-12.45,;5.58,-11.97,;6.06,-10.51,;7.59,-10.51,;8.07,-11.97,;9.48,-12.6,;9.64,-14.13,;8.39,-15.04,;6.99,-14.41,;6.82,-12.88,;4.89,-15.04,;4.49,-16.53,;3,-16.93,;5.58,-17.62,;7.06,-17.22,;-.66,-15.15,;.43,-16.24,;-2.15,-15.55,;16.73,-32.26,;18.27,-32.26,;15.96,-30.92,;16.73,-29.59,;15.96,-28.26,;14.42,-28.26,;13.65,-29.59,;13.65,-26.93,;18.27,-29.59,;19.04,-28.26,;19.04,-30.92,;20.57,-30.92,;21.35,-32.26,;22.88,-32.26,;23.66,-33.59,;23.66,-30.92,;21.35,-29.59,;22.88,-29.59,;20.57,-28.26,;21.35,-26.93,;20.57,-25.59,;21.35,-24.26,;20.72,-22.86,;21.87,-21.82,;23.2,-22.59,;22.88,-24.09,;22.88,-26.93,;23.66,-28.26,;23.66,-25.59,;25.19,-25.59,;25.97,-26.93,;27.5,-26.93,;28.27,-25.59,;29.81,-25.59,;30.58,-24.26,;32.12,-24.26,;29.81,-22.92,;25.97,-24.26,;27.5,-24.26,;25.19,-22.92,;25.97,-21.59,;27.5,-21.59,;28.27,-20.26,;25.19,-20.26,;25.97,-18.92,;23.66,-20.26,;22.88,-18.92,;21.35,-18.92,;20.57,-17.59,;19.04,-17.59,;18.27,-16.26,;19.04,-14.93,;20.57,-14.93,;21.35,-16.26,;23.66,-17.59,;25.19,-17.59,;22.88,-16.26,;23.66,-14.93,;22.88,-13.59,;23.66,-12.26,;23.03,-10.86,;24.18,-9.82,;25.51,-10.59,;25.19,-12.1,;25.19,-14.93,;25.97,-16.26,;25.97,-13.59,;27.5,-13.59,;28.27,-14.93,;29.81,-14.93,;30.58,-16.26,;30.58,-13.59,;28.27,-12.26,;29.81,-12.26,;27.5,-10.93,;28.27,-9.6,;29.81,-9.6,;30.58,-10.93,;32.12,-10.93,;32.89,-12.26,;34.43,-12.26,;27.5,-8.26,;28.27,-6.92,;25.97,-8.26,;25.19,-6.92,;23.66,-6.92,;22.88,-5.59,;21.35,-5.59,;20.57,-4.26,;21.35,-2.93,;20.57,-1.59,;22.88,-2.93,;23.66,-4.26,;25.97,-5.59,;27.5,-5.59,;25.19,-4.26,;25.97,-2.93,;27.5,-2.93,;28.27,-4.26,;28.27,-1.59,;29.81,-1.59,;30.58,-2.93,;32.12,-2.93,;32.89,-4.26,;32.89,-1.59,;30.58,-.26,;32.12,-.26,;29.81,1.07,;30.58,2.4,;29.81,3.74,;32.12,2.4,;32.89,3.74,;32.89,1.07,)| Show InChI InChI=1S/C146H213N43O40/c1-15-75(10)119(187-123(207)78(13)167-129(213)101(51-84-60-154-68-162-84)182-143(227)110-31-24-42-189(110)116(200)65-161-124(208)93(43-71(2)3)173-130(214)95(45-73(6)7)174-132(216)98(49-82-34-38-88(194)39-35-82)170-114(198)63-159-122(206)77(12)166-141(225)108(66-190)186-137(221)105(55-112(150)196)179-131(215)96(46-74(8)9)183-145(229)120(79(14)192)188-140(224)100(168-113(197)58-148)50-83-59-158-90-28-20-19-27-89(83)90)144(228)184-107(57-118(203)204)139(223)180-104(54-111(149)195)136(220)178-102(52-85-61-155-69-163-85)134(218)172-92(30-23-41-157-146(152)153)127(211)185-109(67-191)142(226)176-99(47-80-25-17-16-18-26-80)133(217)177-103(53-86-62-156-70-164-86)135(219)181-106(56-117(201)202)138(222)171-91(29-21-22-40-147)126(210)175-97(48-81-32-36-87(193)37-33-81)125(209)160-64-115(199)169-94(44-72(4)5)128(212)165-76(11)121(151)205/h16-20,25-28,32-39,59-62,68-79,91-110,119-120,158,190-194H,15,21-24,29-31,40-58,63-67,147-148H2,1-14H3,(H2,149,195)(H2,150,196)(H2,151,205)(H,154,162)(H,155,163)(H,156,164)(H,159,206)(H,160,209)(H,161,208)(H,165,212)(H,166,225)(H,167,213)(H,168,197)(H,169,199)(H,170,198)(H,171,222)(H,172,218)(H,173,214)(H,174,216)(H,175,210)(H,176,226)(H,177,217)(H,178,220)(H,179,215)(H,180,223)(H,181,219)(H,182,227)(H,183,229)(H,184,228)(H,185,211)(H,186,221)(H,187,207)(H,188,224)(H,201,202)(H,203,204)(H4,152,153,157)/t75-,76-,77-,78-,79+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human GAL2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Neuromedin-K receptor
(Homo sapiens (Human)) | BDBM50051295
((S)-3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-...)Show SMILES CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)-c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NK3 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM82561
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+ | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 4.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human 5-HT3 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Prostacyclin receptor
(Homo sapiens (Human)) | BDBM23954
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human PGI2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Substance-K receptor
(Homo sapiens (Human)) | BDBM50435131
(CHEMBL2390989)Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O |r| Show InChI InChI=1S/C35H56N8O10/c1-6-7-13-23(30(37)48)40-32(50)24(14-19(2)3)39-27(45)17-38-35(53)29(20(4)5)43-33(51)25(15-21-11-9-8-10-12-21)41-34(52)26(18-44)42-31(49)22(36)16-28(46)47/h8-12,19-20,22-26,29,44H,6-7,13-18,36H2,1-5H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)/t22-,23-,24-,25-,26-,29-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NK2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
B2 bradykinin receptor
(Homo sapiens (Human)) | BDBM50435129
(CHEMBL2392354)Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C60H87N19O13/c61-39(20-10-24-68-58(62)63)49(83)73-40(21-11-25-69-59(64)65)55(89)78-27-13-23-46(78)56(90)79-33-38(81)31-47(79)54(88)71-32-48(82)72-42(28-35-14-4-1-5-15-35)50(84)77-45(34-80)53(87)76-44(30-37-18-8-3-9-19-37)52(86)75-43(29-36-16-6-2-7-17-36)51(85)74-41(57(91)92)22-12-26-70-60(66)67/h1-9,14-19,38-47,80-81H,10-13,20-34,61H2,(H,71,88)(H,72,82)(H,73,83)(H,74,85)(H,75,86)(H,76,87)(H,77,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t38-,39+,40-,41+,42+,43+,44-,45+,46+,47+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Histamine H2 receptor
(Homo sapiens (Human)) | BDBM50403559
(Brumetadina | CIMETIDINE)Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human histamine H2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Vasoactive intestinal polypeptide receptor 1
(Homo sapiens (Human)) | BDBM50435130
(CHEMBL1893324)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O Show InChI InChI=1S/C147H238N44O42S/c1-18-75(12)115(143(231)182-97(56-72(6)7)131(219)174-94(118(156)206)61-108(153)199)189-140(228)106(68-193)186-135(223)102(63-110(155)201)179-132(220)96(55-71(4)5)176-133(221)98(58-81-37-41-84(196)42-38-81)177-126(214)88(33-23-26-49-149)168-124(212)89(34-24-27-50-150)172-141(229)113(73(8)9)187-119(207)76(13)165-122(210)93(47-53-234-17)171-128(216)92(45-46-107(152)198)170-123(211)87(32-22-25-48-148)167-125(213)90(35-28-51-162-146(157)158)169-130(218)95(54-70(2)3)175-127(215)91(36-29-52-163-147(159)160)173-144(232)116(78(15)194)190-137(225)99(59-82-39-43-85(197)44-40-82)178-134(222)101(62-109(154)200)180-136(224)104(65-112(204)205)184-145(233)117(79(16)195)191-138(226)100(57-80-30-20-19-21-31-80)183-142(230)114(74(10)11)188-120(208)77(14)166-129(217)103(64-111(202)203)181-139(227)105(67-192)185-121(209)86(151)60-83-66-161-69-164-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,192-197H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,201)(H2,156,206)(H,161,164)(H,165,210)(H,166,217)(H,167,213)(H,168,212)(H,169,218)(H,170,211)(H,171,216)(H,172,229)(H,173,232)(H,174,219)(H,175,215)(H,176,221)(H,177,214)(H,178,222)(H,179,220)(H,180,224)(H,181,227)(H,182,231)(H,183,230)(H,184,233)(H,185,209)(H,186,223)(H,187,207)(H,188,208)(H,189,228)(H,190,225)(H,191,226)(H,202,203)(H,204,205)(H4,157,158,162)(H4,159,160,163)/t75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.120 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human VPAC1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 1
(Homo sapiens (Human)) | BDBM50015490
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human neuropeptide Y receptor type 1 by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Neuropeptide Y receptor type 2
(Homo sapiens (Human)) | BDBM50015490
(CHEMBL438945 | H-YPSKPDNPGEDAPAEDMARYYSALRHYINLITR...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C189H285N55O57S/c1-15-93(7)148(179(295)234-128(81-140(193)254)168(284)226-123(74-92(5)6)171(287)239-149(94(8)16-2)180(296)240-150(99(13)247)181(297)222-115(31-22-67-208-189(202)203)156(272)220-117(56-59-139(192)253)161(277)218-113(29-20-65-206-187(198)199)157(273)224-121(151(195)267)76-101-38-48-107(249)49-39-101)238-172(288)126(79-104-44-54-110(252)55-45-104)229-167(283)127(80-105-86-204-90-210-105)230-159(275)114(30-21-66-207-188(200)201)219-164(280)122(73-91(3)4)225-154(270)96(10)212-173(289)133(88-245)236-166(282)125(78-103-42-52-109(251)53-43-103)228-165(281)124(77-102-40-50-108(250)51-41-102)227-158(274)112(28-19-64-205-186(196)197)216-152(268)95(9)211-155(271)119(62-72-302-14)221-169(285)130(84-146(263)264)232-162(278)118(58-61-144(259)260)217-153(269)97(11)213-176(292)136-33-24-68-241(136)182(298)98(12)214-163(279)129(83-145(261)262)231-160(276)116(57-60-143(257)258)215-142(256)87-209-175(291)135-32-23-70-243(135)185(301)132(82-141(194)255)235-170(286)131(85-147(265)266)233-177(293)138-35-26-71-244(138)184(300)120(27-17-18-63-190)223-174(290)134(89-246)237-178(294)137-34-25-69-242(137)183(299)111(191)75-100-36-46-106(248)47-37-100/h36-55,86,90-99,111-138,148-150,245-252H,15-35,56-85,87-89,190-191H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,267)(H,204,210)(H,209,291)(H,211,271)(H,212,289)(H,213,292)(H,214,279)(H,215,256)(H,216,268)(H,217,269)(H,218,277)(H,219,280)(H,220,272)(H,221,285)(H,222,297)(H,223,290)(H,224,273)(H,225,270)(H,226,284)(H,227,274)(H,228,281)(H,229,283)(H,230,275)(H,231,276)(H,232,278)(H,233,293)(H,234,295)(H,235,286)(H,236,282)(H,237,294)(H,238,288)(H,239,287)(H,240,296)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,196,197,205)(H4,198,199,206)(H4,200,201,207)(H4,202,203,208)/t93-,94-,95-,96-,97-,98-,99+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,148-,149-,150-/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 | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human neuropeptide Y receptor type 2 by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50335566
(CHEMBL1651026 | Substance P [Sar9,Met(O2)11])Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7](-[#6])-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]S([#6])(=O)=O)-[#6](-[#7])=O |r| Show InChI InChI=1S/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.320 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NK1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Neurotensin receptor type 1
(Homo sapiens (Human)) | BDBM50130880
(CHEMBL407196 | NT(1-13) | neurotensin | pGlu-Leu-T...)Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6](=O)-[#7]-1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NTS1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Galanin receptor type 1
(Homo sapiens (Human)) | BDBM50378616
(GALANIN)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r,wU:119.123,135.139,162.167,173.179,200.207,224.233,13.20,42.48,50.61,113.119,93.96,wD:2.2,127.131,145.150,156.161,183.190,191.198,216.224,4.4,8.8,23.23,34.40,66.69,71.76,77.84,85.92,97.112,(19.04,-36.25,;18.27,-34.92,;16.73,-34.92,;15.96,-36.25,;15.96,-33.59,;14.42,-33.59,;13.65,-34.92,;14.42,-36.25,;12.11,-34.92,;11.34,-36.25,;11.34,-33.59,;9.8,-33.59,;9.03,-34.92,;9.03,-32.26,;9.8,-30.92,;9.03,-29.59,;9.66,-28.19,;8.52,-27.16,;7.18,-27.92,;7.5,-29.43,;7.49,-32.26,;6.72,-33.59,;7.49,-34.92,;5.19,-33.67,;4.35,-34.96,;2.86,-34.56,;2.78,-33.03,;4.21,-32.48,;4.62,-30.99,;6.1,-30.59,;3.53,-29.9,;2.04,-30.3,;.95,-29.21,;-.53,-29.61,;1.35,-27.72,;.26,-26.63,;-1.23,-27.03,;-2.31,-25.94,;-1.62,-28.52,;2.83,-27.32,;3.24,-25.83,;2.15,-24.75,;4.72,-25.44,;5.81,-26.53,;5.41,-28.01,;3.93,-28.41,;6.5,-29.11,;5.24,-23.51,;3.83,-22.09,;2.34,-22.49,;4.34,-20.16,;5.83,-19.76,;6.92,-20.85,;8.4,-20.45,;9.5,-21.54,;9.09,-23.02,;10.19,-24.11,;7.61,-23.42,;6.52,-22.33,;2.93,-18.75,;1.44,-19.14,;1.04,-20.63,;.03,-17.72,;-1.46,-18.12,;-1.86,-19.61,;-.77,-20.7,;-3.35,-20.01,;-3.75,-21.5,;-4.43,-18.92,;-5.93,-19.32,;-6.32,-20.81,;-7.01,-18.23,;-8.5,-18.63,;-8.9,-20.12,;-6.61,-16.74,;-7.7,-15.65,;-9.19,-16.05,;-7.3,-14.17,;-8.39,-13.08,;-9.88,-13.47,;-10.97,-12.39,;-10.28,-14.97,;-5.82,-13.77,;-5.42,-12.28,;-6.51,-11.19,;-3.93,-11.88,;-3.53,-10.4,;-4.62,-9.31,;-6.11,-9.71,;-4.22,-7.82,;-2.84,-12.97,;-1.35,-12.57,;-.95,-11.09,;-.27,-13.66,;1.22,-13.27,;2.31,-14.35,;1.91,-15.84,;3.79,-13.96,;4.12,-12.45,;5.58,-11.97,;6.06,-10.51,;7.59,-10.51,;8.07,-11.97,;9.48,-12.6,;9.64,-14.13,;8.39,-15.04,;6.99,-14.41,;6.82,-12.88,;4.89,-15.04,;4.49,-16.53,;3,-16.93,;5.58,-17.62,;7.06,-17.22,;-.66,-15.15,;.43,-16.24,;-2.15,-15.55,;16.73,-32.26,;18.27,-32.26,;15.96,-30.92,;16.73,-29.59,;15.96,-28.26,;14.42,-28.26,;13.65,-29.59,;13.65,-26.93,;18.27,-29.59,;19.04,-28.26,;19.04,-30.92,;20.57,-30.92,;21.35,-32.26,;22.88,-32.26,;23.66,-33.59,;23.66,-30.92,;21.35,-29.59,;22.88,-29.59,;20.57,-28.26,;21.35,-26.93,;20.57,-25.59,;21.35,-24.26,;20.72,-22.86,;21.87,-21.82,;23.2,-22.59,;22.88,-24.09,;22.88,-26.93,;23.66,-28.26,;23.66,-25.59,;25.19,-25.59,;25.97,-26.93,;27.5,-26.93,;28.27,-25.59,;29.81,-25.59,;30.58,-24.26,;32.12,-24.26,;29.81,-22.92,;25.97,-24.26,;27.5,-24.26,;25.19,-22.92,;25.97,-21.59,;27.5,-21.59,;28.27,-20.26,;25.19,-20.26,;25.97,-18.92,;23.66,-20.26,;22.88,-18.92,;21.35,-18.92,;20.57,-17.59,;19.04,-17.59,;18.27,-16.26,;19.04,-14.93,;20.57,-14.93,;21.35,-16.26,;23.66,-17.59,;25.19,-17.59,;22.88,-16.26,;23.66,-14.93,;22.88,-13.59,;23.66,-12.26,;23.03,-10.86,;24.18,-9.82,;25.51,-10.59,;25.19,-12.1,;25.19,-14.93,;25.97,-16.26,;25.97,-13.59,;27.5,-13.59,;28.27,-14.93,;29.81,-14.93,;30.58,-16.26,;30.58,-13.59,;28.27,-12.26,;29.81,-12.26,;27.5,-10.93,;28.27,-9.6,;29.81,-9.6,;30.58,-10.93,;32.12,-10.93,;32.89,-12.26,;34.43,-12.26,;27.5,-8.26,;28.27,-6.92,;25.97,-8.26,;25.19,-6.92,;23.66,-6.92,;22.88,-5.59,;21.35,-5.59,;20.57,-4.26,;21.35,-2.93,;20.57,-1.59,;22.88,-2.93,;23.66,-4.26,;25.97,-5.59,;27.5,-5.59,;25.19,-4.26,;25.97,-2.93,;27.5,-2.93,;28.27,-4.26,;28.27,-1.59,;29.81,-1.59,;30.58,-2.93,;32.12,-2.93,;32.89,-4.26,;32.89,-1.59,;30.58,-.26,;32.12,-.26,;29.81,1.07,;30.58,2.4,;29.81,3.74,;32.12,2.4,;32.89,3.74,;32.89,1.07,)| Show InChI InChI=1S/C146H213N43O40/c1-15-75(10)119(187-123(207)78(13)167-129(213)101(51-84-60-154-68-162-84)182-143(227)110-31-24-42-189(110)116(200)65-161-124(208)93(43-71(2)3)173-130(214)95(45-73(6)7)174-132(216)98(49-82-34-38-88(194)39-35-82)170-114(198)63-159-122(206)77(12)166-141(225)108(66-190)186-137(221)105(55-112(150)196)179-131(215)96(46-74(8)9)183-145(229)120(79(14)192)188-140(224)100(168-113(197)58-148)50-83-59-158-90-28-20-19-27-89(83)90)144(228)184-107(57-118(203)204)139(223)180-104(54-111(149)195)136(220)178-102(52-85-61-155-69-163-85)134(218)172-92(30-23-41-157-146(152)153)127(211)185-109(67-191)142(226)176-99(47-80-25-17-16-18-26-80)133(217)177-103(53-86-62-156-70-164-86)135(219)181-106(56-117(201)202)138(222)171-91(29-21-22-40-147)126(210)175-97(48-81-32-36-87(193)37-33-81)125(209)160-64-115(199)169-94(44-72(4)5)128(212)165-76(11)121(151)205/h16-20,25-28,32-39,59-62,68-79,91-110,119-120,158,190-194H,15,21-24,29-31,40-58,63-67,147-148H2,1-14H3,(H2,149,195)(H2,150,196)(H2,151,205)(H,154,162)(H,155,163)(H,156,164)(H,159,206)(H,160,209)(H,161,208)(H,165,212)(H,166,225)(H,167,213)(H,168,197)(H,169,199)(H,170,198)(H,171,222)(H,172,218)(H,173,214)(H,174,216)(H,175,210)(H,176,226)(H,177,217)(H,178,220)(H,179,215)(H,180,223)(H,181,219)(H,182,227)(H,183,229)(H,184,228)(H,185,211)(H,186,221)(H,187,207)(H,188,224)(H,201,202)(H,203,204)(H4,152,153,157)/t75-,76-,77-,78-,79+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.770 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human GAL1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM22567
(3H]pyrilamine | CHEMBL511 | Dorantamin | Mepyramin...)Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human histamine H1 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50333104
(CHEMBL389521 | H-FGGFTGARKSARKLANQ-NH2 | N/OFQ-NH2...)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](-[#7])=O Show InChI InChI=1S/C79H130N28O21/c1-41(2)33-54(73(124)96-44(5)67(118)104-56(36-59(84)111)74(125)99-49(64(85)115)27-28-58(83)110)105-71(122)50(23-13-15-29-80)102-70(121)53(26-18-32-91-79(88)89)101-66(117)43(4)97-76(127)57(40-108)106-72(123)51(24-14-16-30-81)103-69(120)52(25-17-31-90-78(86)87)100-65(116)42(3)95-61(113)39-94-77(128)63(45(6)109)107-75(126)55(35-47-21-11-8-12-22-47)98-62(114)38-92-60(112)37-93-68(119)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,108-109H,13-18,23-40,80-82H2,1-6H3,(H2,83,110)(H2,84,111)(H2,85,115)(H,92,112)(H,93,119)(H,94,128)(H,95,113)(H,96,124)(H,97,127)(H,98,114)(H,99,125)(H,100,116)(H,101,117)(H,102,121)(H,103,120)(H,104,118)(H,105,122)(H,106,123)(H,107,126)(H4,86,87,90)(H4,88,89,91)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NOP receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50366495
((+)butaclamol | CHEMBL1255588)Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r| Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/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 | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human dopamine D2S receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Galanin receptor type 2
(Homo sapiens (Human)) | BDBM50378616
(GALANIN)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O |r,wU:119.123,135.139,162.167,173.179,200.207,224.233,13.20,42.48,50.61,113.119,93.96,wD:2.2,127.131,145.150,156.161,183.190,191.198,216.224,4.4,8.8,23.23,34.40,66.69,71.76,77.84,85.92,97.112,(19.04,-36.25,;18.27,-34.92,;16.73,-34.92,;15.96,-36.25,;15.96,-33.59,;14.42,-33.59,;13.65,-34.92,;14.42,-36.25,;12.11,-34.92,;11.34,-36.25,;11.34,-33.59,;9.8,-33.59,;9.03,-34.92,;9.03,-32.26,;9.8,-30.92,;9.03,-29.59,;9.66,-28.19,;8.52,-27.16,;7.18,-27.92,;7.5,-29.43,;7.49,-32.26,;6.72,-33.59,;7.49,-34.92,;5.19,-33.67,;4.35,-34.96,;2.86,-34.56,;2.78,-33.03,;4.21,-32.48,;4.62,-30.99,;6.1,-30.59,;3.53,-29.9,;2.04,-30.3,;.95,-29.21,;-.53,-29.61,;1.35,-27.72,;.26,-26.63,;-1.23,-27.03,;-2.31,-25.94,;-1.62,-28.52,;2.83,-27.32,;3.24,-25.83,;2.15,-24.75,;4.72,-25.44,;5.81,-26.53,;5.41,-28.01,;3.93,-28.41,;6.5,-29.11,;5.24,-23.51,;3.83,-22.09,;2.34,-22.49,;4.34,-20.16,;5.83,-19.76,;6.92,-20.85,;8.4,-20.45,;9.5,-21.54,;9.09,-23.02,;10.19,-24.11,;7.61,-23.42,;6.52,-22.33,;2.93,-18.75,;1.44,-19.14,;1.04,-20.63,;.03,-17.72,;-1.46,-18.12,;-1.86,-19.61,;-.77,-20.7,;-3.35,-20.01,;-3.75,-21.5,;-4.43,-18.92,;-5.93,-19.32,;-6.32,-20.81,;-7.01,-18.23,;-8.5,-18.63,;-8.9,-20.12,;-6.61,-16.74,;-7.7,-15.65,;-9.19,-16.05,;-7.3,-14.17,;-8.39,-13.08,;-9.88,-13.47,;-10.97,-12.39,;-10.28,-14.97,;-5.82,-13.77,;-5.42,-12.28,;-6.51,-11.19,;-3.93,-11.88,;-3.53,-10.4,;-4.62,-9.31,;-6.11,-9.71,;-4.22,-7.82,;-2.84,-12.97,;-1.35,-12.57,;-.95,-11.09,;-.27,-13.66,;1.22,-13.27,;2.31,-14.35,;1.91,-15.84,;3.79,-13.96,;4.12,-12.45,;5.58,-11.97,;6.06,-10.51,;7.59,-10.51,;8.07,-11.97,;9.48,-12.6,;9.64,-14.13,;8.39,-15.04,;6.99,-14.41,;6.82,-12.88,;4.89,-15.04,;4.49,-16.53,;3,-16.93,;5.58,-17.62,;7.06,-17.22,;-.66,-15.15,;.43,-16.24,;-2.15,-15.55,;16.73,-32.26,;18.27,-32.26,;15.96,-30.92,;16.73,-29.59,;15.96,-28.26,;14.42,-28.26,;13.65,-29.59,;13.65,-26.93,;18.27,-29.59,;19.04,-28.26,;19.04,-30.92,;20.57,-30.92,;21.35,-32.26,;22.88,-32.26,;23.66,-33.59,;23.66,-30.92,;21.35,-29.59,;22.88,-29.59,;20.57,-28.26,;21.35,-26.93,;20.57,-25.59,;21.35,-24.26,;20.72,-22.86,;21.87,-21.82,;23.2,-22.59,;22.88,-24.09,;22.88,-26.93,;23.66,-28.26,;23.66,-25.59,;25.19,-25.59,;25.97,-26.93,;27.5,-26.93,;28.27,-25.59,;29.81,-25.59,;30.58,-24.26,;32.12,-24.26,;29.81,-22.92,;25.97,-24.26,;27.5,-24.26,;25.19,-22.92,;25.97,-21.59,;27.5,-21.59,;28.27,-20.26,;25.19,-20.26,;25.97,-18.92,;23.66,-20.26,;22.88,-18.92,;21.35,-18.92,;20.57,-17.59,;19.04,-17.59,;18.27,-16.26,;19.04,-14.93,;20.57,-14.93,;21.35,-16.26,;23.66,-17.59,;25.19,-17.59,;22.88,-16.26,;23.66,-14.93,;22.88,-13.59,;23.66,-12.26,;23.03,-10.86,;24.18,-9.82,;25.51,-10.59,;25.19,-12.1,;25.19,-14.93,;25.97,-16.26,;25.97,-13.59,;27.5,-13.59,;28.27,-14.93,;29.81,-14.93,;30.58,-16.26,;30.58,-13.59,;28.27,-12.26,;29.81,-12.26,;27.5,-10.93,;28.27,-9.6,;29.81,-9.6,;30.58,-10.93,;32.12,-10.93,;32.89,-12.26,;34.43,-12.26,;27.5,-8.26,;28.27,-6.92,;25.97,-8.26,;25.19,-6.92,;23.66,-6.92,;22.88,-5.59,;21.35,-5.59,;20.57,-4.26,;21.35,-2.93,;20.57,-1.59,;22.88,-2.93,;23.66,-4.26,;25.97,-5.59,;27.5,-5.59,;25.19,-4.26,;25.97,-2.93,;27.5,-2.93,;28.27,-4.26,;28.27,-1.59,;29.81,-1.59,;30.58,-2.93,;32.12,-2.93,;32.89,-4.26,;32.89,-1.59,;30.58,-.26,;32.12,-.26,;29.81,1.07,;30.58,2.4,;29.81,3.74,;32.12,2.4,;32.89,3.74,;32.89,1.07,)| Show InChI InChI=1S/C146H213N43O40/c1-15-75(10)119(187-123(207)78(13)167-129(213)101(51-84-60-154-68-162-84)182-143(227)110-31-24-42-189(110)116(200)65-161-124(208)93(43-71(2)3)173-130(214)95(45-73(6)7)174-132(216)98(49-82-34-38-88(194)39-35-82)170-114(198)63-159-122(206)77(12)166-141(225)108(66-190)186-137(221)105(55-112(150)196)179-131(215)96(46-74(8)9)183-145(229)120(79(14)192)188-140(224)100(168-113(197)58-148)50-83-59-158-90-28-20-19-27-89(83)90)144(228)184-107(57-118(203)204)139(223)180-104(54-111(149)195)136(220)178-102(52-85-61-155-69-163-85)134(218)172-92(30-23-41-157-146(152)153)127(211)185-109(67-191)142(226)176-99(47-80-25-17-16-18-26-80)133(217)177-103(53-86-62-156-70-164-86)135(219)181-106(56-117(201)202)138(222)171-91(29-21-22-40-147)126(210)175-97(48-81-32-36-87(193)37-33-81)125(209)160-64-115(199)169-94(44-72(4)5)128(212)165-76(11)121(151)205/h16-20,25-28,32-39,59-62,68-79,91-110,119-120,158,190-194H,15,21-24,29-31,40-58,63-67,147-148H2,1-14H3,(H2,149,195)(H2,150,196)(H2,151,205)(H,154,162)(H,155,163)(H,156,164)(H,159,206)(H,160,209)(H,161,208)(H,165,212)(H,166,225)(H,167,213)(H,168,197)(H,169,199)(H,170,198)(H,171,222)(H,172,218)(H,173,214)(H,174,216)(H,175,210)(H,176,226)(H,177,217)(H,178,220)(H,179,215)(H,180,223)(H,181,219)(H,182,227)(H,183,229)(H,184,228)(H,185,211)(H,186,221)(H,187,207)(H,188,224)(H,201,202)(H,203,204)(H4,152,153,157)/t75-,76-,77-,78-,79+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-/m0/s1 | PDB
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KEGG
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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human GAL2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18207
((1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-dih...)Show SMILES [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24| Show InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 | PDB
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| DrugBank
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human glucocorticoid receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50435132
(CHEMBL2392349)Show SMILES COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1 Show InChI InChI=1S/C28H33N3O2/c1-33-26-12-6-5-11-25(26)30-19-17-29(18-20-30)15-7-2-8-16-31-21-23-14-13-22-9-3-4-10-24(22)27(23)28(31)32/h3-6,9-14H,2,7-8,15-21H2,1H3 | PDB
Reactome pathway
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| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant dopamine D2S receptor expressed in HEK293 cells |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
5-hydroxytryptamine receptor 3A
(Homo sapiens (Human)) | BDBM82561
(CAS_40796-97-2 | TROPANYL 3,5-DICHLOROBENZOATE | T...)Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+ | PDB
Reactome pathway
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| n/a | n/a | 6.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human 5-HT3 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048739
((S)-4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C36H40Cl2N4O6/c37-25-20-24(21-26(38)22-25)33(46)41-30(35(48)42-18-16-36(17-19-42)14-3-4-15-36)10-12-31(43)39-29(11-13-32(44)45)34(47)40-28-9-5-7-23-6-1-2-8-27(23)28/h1-2,5-9,20-22,29-30H,3-4,10-19H2,(H,39,43)(H,40,47)(H,41,46)(H,44,45)/t29-,30?/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048774
((R)-2-{[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlo...)Show SMILES CN([C@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C33H38Cl2N4O5/c1-38(28(32(43)44)18-22-20-36-26-7-3-2-6-25(22)26)29(40)9-8-27(37-30(41)21-16-23(34)19-24(35)17-21)31(42)39-14-12-33(13-15-39)10-4-5-11-33/h2-3,6-7,16-17,19-20,27-28,36H,4-5,8-15,18H2,1H3,(H,37,41)(H,43,44)/t27?,28-/m1/s1 | PDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Neuromedin-K receptor
(Homo sapiens (Human)) | BDBM50051295
((S)-3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-...)Show SMILES CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)-c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 7.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NK3 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Prostacyclin receptor
(Homo sapiens (Human)) | BDBM23954
(5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydro...)Show SMILES [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O Show InChI InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1 | PDB
NCI pathway
Reactome pathway
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| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human PGI2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048781
((S)-4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCc1cccc2ccccc12 Show InChI InChI=1S/C37H42Cl2N4O6/c38-27-20-26(21-28(39)22-27)34(47)42-31(36(49)43-18-16-37(17-19-43)14-3-4-15-37)10-12-32(44)41-30(11-13-33(45)46)35(48)40-23-25-8-5-7-24-6-1-2-9-29(24)25/h1-2,5-9,20-22,30-31H,3-4,10-19,23H2,(H,40,48)(H,41,44)(H,42,47)(H,45,46)/t30-,31?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048725
((R)-3-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES CN(Cc1ccccc1)C(=O)[C@@H](CC(O)=O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C33H40Cl2N4O6/c1-38(21-22-7-3-2-4-8-22)31(44)27(20-29(41)42)36-28(40)10-9-26(37-30(43)23-17-24(34)19-25(35)18-23)32(45)39-15-13-33(14-16-39)11-5-6-12-33/h2-4,7-8,17-19,26-27H,5-6,9-16,20-21H2,1H3,(H,36,40)(H,37,43)(H,41,42)/t26?,27-/m1/s1 | PDB
Reactome pathway
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PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048787
((R)-2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C34H37Cl2N3O5/c35-25-18-24(19-26(36)21-25)31(41)38-28(32(42)39-16-14-34(15-17-39)12-3-4-13-34)10-11-30(40)37-29(33(43)44)20-23-8-5-7-22-6-1-2-9-27(22)23/h1-2,5-9,18-19,21,28-29H,3-4,10-17,20H2,(H,37,40)(H,38,41)(H,43,44)/t28?,29-/m1/s1 | PDB
Reactome pathway
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048724
((S)-4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NC1CCCc2ccccc12 Show InChI InChI=1S/C36H44Cl2N4O6/c37-25-20-24(21-26(38)22-25)33(46)41-30(35(48)42-18-16-36(17-19-42)14-3-4-15-36)10-12-31(43)39-29(11-13-32(44)45)34(47)40-28-9-5-7-23-6-1-2-8-27(23)28/h1-2,6,8,20-22,28-30H,3-5,7,9-19H2,(H,39,43)(H,40,47)(H,41,46)(H,44,45)/t28?,29-,30?/m0/s1 | PDB
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Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048726
((R)-2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C32H36Cl2N4O5/c33-22-15-20(16-23(34)18-22)29(40)37-26(30(41)38-13-11-32(12-14-38)9-3-4-10-32)7-8-28(39)36-27(31(42)43)17-21-19-35-25-6-2-1-5-24(21)25/h1-2,5-6,15-16,18-19,26-27,35H,3-4,7-14,17H2,(H,36,39)(H,37,40)(H,42,43)/t26?,27-/m1/s1 | PDB
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Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Substance-K receptor
(Homo sapiens (Human)) | BDBM50435131
(CHEMBL2390989)Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O |r| Show InChI InChI=1S/C35H56N8O10/c1-6-7-13-23(30(37)48)40-32(50)24(14-19(2)3)39-27(45)17-38-35(53)29(20(4)5)43-33(51)25(15-21-11-9-8-10-12-21)41-34(52)26(18-44)42-31(49)22(36)16-28(46)47/h8-12,19-20,22-26,29,44H,6-7,13-18,36H2,1-5H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)/t22-,23-,24-,25-,26-,29-/m0/s1 | PDB
Reactome pathway
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Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human NK2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048777
((S)-2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)[C@H](CCC(=O)Nc1cccc2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C36H40Cl2N4O6/c37-25-20-24(21-26(38)22-25)33(45)41-29(34(46)42-18-16-36(17-19-42)14-3-4-15-36)10-12-32(44)40-30(35(47)48)11-13-31(43)39-28-9-5-7-23-6-1-2-8-27(23)28/h1-2,5-9,20-22,29-30H,3-4,10-19H2,(H,39,43)(H,40,44)(H,41,45)(H,47,48)/t29?,30-/m0/s1 | PDB
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Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048797
(2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-be...)Show SMILES OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C32H36Cl2N4O5/c33-22-15-20(16-23(34)18-22)29(40)37-26(30(41)38-13-11-32(12-14-38)9-3-4-10-32)7-8-28(39)36-27(31(42)43)17-21-19-35-25-6-2-1-5-24(21)25/h1-2,5-6,15-16,18-19,26-27,35H,3-4,7-14,17H2,(H,36,39)(H,37,40)(H,42,43) | PDB
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Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048748
((S)-4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES CN(C(=O)[C@H](CCC(O)=O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1cccc2ccccc12 Show InChI InChI=1S/C37H42Cl2N4O6/c1-42(31-10-6-8-24-7-2-3-9-28(24)31)35(48)29(12-14-33(45)46)40-32(44)13-11-30(41-34(47)25-21-26(38)23-27(39)22-25)36(49)43-19-17-37(18-20-43)15-4-5-16-37/h2-3,6-10,21-23,29-30H,4-5,11-20H2,1H3,(H,40,44)(H,41,47)(H,45,46)/t29-,30?/m0/s1 | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048738
(3-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-be...)Show SMILES OC(=O)CC(Cc1c[nH]c2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C33H38Cl2N4O5/c34-23-15-21(16-24(35)18-23)31(43)38-28(32(44)39-13-11-33(12-14-39)9-3-4-10-33)7-8-29(40)37-25(19-30(41)42)17-22-20-36-27-6-2-1-5-26(22)27/h1-2,5-6,15-16,18,20,25,28,36H,3-4,7-14,17,19H2,(H,37,40)(H,38,43)(H,41,42) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
B2 bradykinin receptor
(Homo sapiens (Human)) | BDBM50435129
(CHEMBL2392354)Show SMILES [#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C60H87N19O13/c61-39(20-10-24-68-58(62)63)49(83)73-40(21-11-25-69-59(64)65)55(89)78-27-13-23-46(78)56(90)79-33-38(81)31-47(79)54(88)71-32-48(82)72-42(28-35-14-4-1-5-15-35)50(84)77-45(34-80)53(87)76-44(30-37-18-8-3-9-19-37)52(86)75-43(29-36-16-6-2-7-17-36)51(85)74-41(57(91)92)22-12-26-70-60(66)67/h1-9,14-19,38-47,80-81H,10-13,20-34,61H2,(H,71,88)(H,72,82)(H,73,83)(H,74,85)(H,75,86)(H,76,87)(H,77,84)(H,91,92)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t38-,39+,40-,41+,42+,43+,44-,45+,46+,47+/m1/s1 | PDB
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Universit£ degli Studi di Siena
Curated by ChEMBL
| Assay Description
Binding affinity to human bradykinin B2 receptor by radioligand displacement assay |
Eur J Med Chem 63: 85-94 (2013)
Article DOI: 10.1016/j.ejmech.2013.01.044
BindingDB Entry DOI: 10.7270/Q2JH3NKC |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048780
((S)-4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2CCCCc12 Show InChI InChI=1S/C36H44Cl2N4O6/c37-25-20-24(21-26(38)22-25)33(46)41-30(35(48)42-18-16-36(17-19-42)14-3-4-15-36)10-12-31(43)39-29(11-13-32(44)45)34(47)40-28-9-5-7-23-6-1-2-8-27(23)28/h5,7,9,20-22,29-30H,1-4,6,8,10-19H2,(H,39,43)(H,40,47)(H,41,46)(H,44,45)/t29-,30?/m0/s1 | PDB
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048742
((R)-4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C36H40Cl2N4O6/c37-25-20-24(21-26(38)22-25)33(46)41-30(35(48)42-18-16-36(17-19-42)14-3-4-15-36)10-12-31(43)39-29(11-13-32(44)45)34(47)40-28-9-5-7-23-6-1-2-8-27(23)28/h1-2,5-9,20-22,29-30H,3-4,10-19H2,(H,39,43)(H,40,47)(H,41,46)(H,44,45)/t29-,30?/m1/s1 | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048788
((S)-3-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C35H38Cl2N4O6/c36-24-18-23(19-25(37)20-24)32(45)40-28(34(47)41-16-14-35(15-17-41)12-3-4-13-35)10-11-30(42)38-29(21-31(43)44)33(46)39-27-9-5-7-22-6-1-2-8-26(22)27/h1-2,5-9,18-20,28-29H,3-4,10-17,21H2,(H,38,42)(H,39,46)(H,40,45)(H,43,44)/t28?,29-/m0/s1 | PDB
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Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048739
((S)-4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12 Show InChI InChI=1S/C36H40Cl2N4O6/c37-25-20-24(21-26(38)22-25)33(46)41-30(35(48)42-18-16-36(17-19-42)14-3-4-15-36)10-12-31(43)39-29(11-13-32(44)45)34(47)40-28-9-5-7-23-6-1-2-8-27(23)28/h1-2,5-9,20-22,29-30H,3-4,10-19H2,(H,39,43)(H,40,47)(H,41,46)(H,44,45)/t29-,30?/m0/s1 | PDB
Reactome pathway
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Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
Inhibition of binding of [3H]N-Me-N-Leu-CCK-8 to cholecystokinin type B receptor in guinea pig brain cortex |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50048767
((S)-2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichlor...)Show SMILES OC(=O)[C@H](CC(=O)Nc1cccc2ccccc12)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 Show InChI InChI=1S/C35H38Cl2N4O6/c36-24-18-23(19-25(37)20-24)32(44)40-28(33(45)41-16-14-35(15-17-41)12-3-4-13-35)10-11-30(42)39-29(34(46)47)21-31(43)38-27-9-5-7-22-6-1-2-8-26(22)27/h1-2,5-9,18-20,28-29H,3-4,10-17,21H2,(H,38,43)(H,39,42)(H,40,44)(H,46,47)/t28?,29-/m0/s1 | PDB
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Rotta Research Laboratorium
Curated by ChEMBL
| Assay Description
In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells |
J Med Chem 39: 135-42 (1996)
Article DOI: 10.1021/jm950372w
BindingDB Entry DOI: 10.7270/Q2BZ66P3 |
More data for this
Ligand-Target Pair | |
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