BDBM50121764 CHEMBL411116::[D-Ser18]orexin-B

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

InChI Key: InChIKey=OHOWSYIKESXDMN-PFLDLGTLSA-N

Data: 2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50121764   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Orexin 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 receptor type 2 (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 UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.460	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Agonist activity against human orexin 2 receptor; EC50; nM				Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D
					More data for this Ligand-Target Pair