BDBM50121761 CHEMBL441008::[Ala8]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](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O

InChI Key: InChIKey=IBSQYSBWJVJNHH-VUJJBATKSA-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 = 50121761   

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))	BDBM50121761 (CHEMBL441008 | [Ala8]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,182.184,88.88,20.20,wD:132.132,152.152,115.115,46.45,188.190,36.36,147.148,4.4,96.96,16.16,26.27,167.169,174.177,(17.95,-18.26,;17.95,-19.8,;16.62,-20.57,;15.28,-19.8,;16.62,-22.11,;17.95,-22.88,;19.29,-22.11,;19.29,-20.57,;20.63,-22.88,;20.63,-24.42,;19.29,-25.19,;19.29,-26.73,;17.96,-24.42,;21.96,-22.11,;23.29,-22.88,;23.29,-24.42,;24.63,-22.11,;25.96,-22.88,;27.29,-22.11,;27.29,-20.57,;28.63,-22.88,;29.97,-22.11,;28.63,-24.42,;27.29,-25.19,;27.3,-26.73,;25.98,-27.51,;24.63,-20.57,;25.96,-19.8,;23.29,-19.8,;15.28,-22.88,;15.28,-24.42,;13.96,-22.12,;12.63,-22.89,;11.29,-22.12,;11.29,-20.58,;9.96,-22.89,;8.63,-22.12,;8.63,-20.58,;7.29,-22.89,;7.29,-24.43,;5.95,-22.12,;4.62,-22.89,;4.62,-24.43,;3.28,-22.12,;3.28,-20.58,;1.95,-22.89,;.62,-22.12,;.62,-20.58,;-.72,-19.81,;-1.94,-20.75,;-3.21,-19.88,;-2.77,-18.4,;-1.24,-18.36,;-.72,-22.89,;-.72,-24.43,;-2.05,-22.12,;-3.38,-22.89,;-3.38,-24.43,;-4.72,-25.2,;-6.05,-24.43,;-4.72,-26.74,;-4.72,-22.12,;-4.72,-20.58,;-6.06,-22.89,;-7.38,-22.14,;-7.38,-20.59,;-6.05,-19.82,;-8.71,-19.82,;-8.68,-18.31,;-9.97,-17.5,;-9.93,-15.96,;-7.32,-17.56,;-6.01,-18.37,;-7.28,-16.02,;-5.95,-15.25,;-5.95,-13.71,;-4.61,-16.02,;-4.61,-17.56,;-3.28,-15.25,;-3.29,-13.72,;-4.63,-12.96,;-4.64,-11.41,;-5.98,-10.65,;-7.29,-11.44,;-5.98,-9.11,;-1.95,-12.94,;-1.97,-11.4,;-.62,-13.71,;.71,-12.94,;.71,-11.4,;2.05,-10.63,;2.05,-9.09,;3.38,-11.4,;2.05,-13.71,;2.05,-15.25,;3.39,-12.93,;4.72,-13.7,;4.72,-15.24,;6.06,-16.01,;6.06,-17.55,;7.39,-15.24,;6.06,-12.93,;6.06,-11.39,;7.39,-13.71,;8.72,-12.94,;8.72,-11.4,;10.06,-10.63,;10.06,-9.09,;11.4,-8.33,;12.74,-9.1,;14.07,-8.33,;12.74,-10.64,;10.06,-13.71,;10.06,-15.25,;11.39,-12.93,;12.72,-13.7,;12.72,-15.24,;14.06,-16.01,;14.06,-17.55,;15.39,-18.32,;12.72,-18.32,;14.06,-12.93,;14.06,-11.39,;15.39,-13.7,;16.72,-12.93,;16.72,-11.39,;18.06,-10.62,;18.06,-9.08,;19.39,-11.39,;18.06,-13.7,;18.06,-15.24,;19.39,-12.93,;20.72,-13.7,;20.72,-15.24,;22.06,-16.01,;22.06,-17.55,;23.4,-18.32,;24.73,-17.55,;26.07,-18.32,;24.74,-16.01,;22.06,-12.93,;22.06,-11.39,;23.4,-13.7,;24.73,-12.94,;24.74,-11.4,;23.4,-10.63,;26.06,-10.63,;26.07,-9.09,;27.41,-8.33,;24.74,-8.31,;23.4,-9.07,;24.76,-6.77,;23.43,-6,;23.44,-4.47,;24.78,-3.7,;24.78,-2.16,;26.11,-4.47,;22.09,-6.77,;22.09,-8.31,;20.75,-6,;19.42,-6.77,;18.1,-6,;16.77,-6.77,;18.09,-4.46,;19.34,-3.54,;18.86,-2.08,;17.32,-2.08,;16.85,-3.54,;15.52,-4.33,;15.53,-5.87,;14.17,-3.58,;13.7,-2.12,;12.16,-2.12,;11.68,-3.58,;12.93,-4.49,;12.93,-6.03,;14.26,-6.8,;11.59,-6.81,;10.26,-6.04,;8.92,-6.81,;8.92,-8.35,;7.58,-6.04,;6.25,-6.81,;6.25,-8.35,;4.91,-9.12,;4.91,-6.04,;4.91,-4.5,;3.59,-6.81,;2.26,-6.04,;2.26,-4.5,;.92,-3.73,;.92,-2.19,;-.4,-1.42,;-1.74,-2.19,;-3.07,-1.42,;-1.74,-3.73,;.92,-6.81,;-.42,-6.04,;.92,-8.35,)| Show InChI InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-50-90(172)143-63(13)97(177)145-65(15)100(180)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)147-82(54-165)113(193)146-66(16)99(179)150-73(30-32-86(123)168)106(186)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)152-72(27-22-37-136-121(131)132)105(185)153-74(31-33-87(124)169)107(187)156-76(42-58(4)5)108(188)151-71(26-21-36-135-120(129)130)102(182)137-49-89(171)144-64(14)98(178)154-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)148-83(55-166)114(194)149-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,172)(H,144,171)(H,145,177)(H,146,193)(H,147,173)(H,148,174)(H,149,194)(H,150,179)(H,151,188)(H,152,189)(H,153,185)(H,154,178)(H,155,180)(H,156,187)(H,157,186)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/m0/s1	PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	2.70	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Agonist activity against human orexin 1 receptor; EC50; nM				Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50121761 (CHEMBL441008 | [Ala8]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,182.184,88.88,20.20,wD:132.132,152.152,115.115,46.45,188.190,36.36,147.148,4.4,96.96,16.16,26.27,167.169,174.177,(17.95,-18.26,;17.95,-19.8,;16.62,-20.57,;15.28,-19.8,;16.62,-22.11,;17.95,-22.88,;19.29,-22.11,;19.29,-20.57,;20.63,-22.88,;20.63,-24.42,;19.29,-25.19,;19.29,-26.73,;17.96,-24.42,;21.96,-22.11,;23.29,-22.88,;23.29,-24.42,;24.63,-22.11,;25.96,-22.88,;27.29,-22.11,;27.29,-20.57,;28.63,-22.88,;29.97,-22.11,;28.63,-24.42,;27.29,-25.19,;27.3,-26.73,;25.98,-27.51,;24.63,-20.57,;25.96,-19.8,;23.29,-19.8,;15.28,-22.88,;15.28,-24.42,;13.96,-22.12,;12.63,-22.89,;11.29,-22.12,;11.29,-20.58,;9.96,-22.89,;8.63,-22.12,;8.63,-20.58,;7.29,-22.89,;7.29,-24.43,;5.95,-22.12,;4.62,-22.89,;4.62,-24.43,;3.28,-22.12,;3.28,-20.58,;1.95,-22.89,;.62,-22.12,;.62,-20.58,;-.72,-19.81,;-1.94,-20.75,;-3.21,-19.88,;-2.77,-18.4,;-1.24,-18.36,;-.72,-22.89,;-.72,-24.43,;-2.05,-22.12,;-3.38,-22.89,;-3.38,-24.43,;-4.72,-25.2,;-6.05,-24.43,;-4.72,-26.74,;-4.72,-22.12,;-4.72,-20.58,;-6.06,-22.89,;-7.38,-22.14,;-7.38,-20.59,;-6.05,-19.82,;-8.71,-19.82,;-8.68,-18.31,;-9.97,-17.5,;-9.93,-15.96,;-7.32,-17.56,;-6.01,-18.37,;-7.28,-16.02,;-5.95,-15.25,;-5.95,-13.71,;-4.61,-16.02,;-4.61,-17.56,;-3.28,-15.25,;-3.29,-13.72,;-4.63,-12.96,;-4.64,-11.41,;-5.98,-10.65,;-7.29,-11.44,;-5.98,-9.11,;-1.95,-12.94,;-1.97,-11.4,;-.62,-13.71,;.71,-12.94,;.71,-11.4,;2.05,-10.63,;2.05,-9.09,;3.38,-11.4,;2.05,-13.71,;2.05,-15.25,;3.39,-12.93,;4.72,-13.7,;4.72,-15.24,;6.06,-16.01,;6.06,-17.55,;7.39,-15.24,;6.06,-12.93,;6.06,-11.39,;7.39,-13.71,;8.72,-12.94,;8.72,-11.4,;10.06,-10.63,;10.06,-9.09,;11.4,-8.33,;12.74,-9.1,;14.07,-8.33,;12.74,-10.64,;10.06,-13.71,;10.06,-15.25,;11.39,-12.93,;12.72,-13.7,;12.72,-15.24,;14.06,-16.01,;14.06,-17.55,;15.39,-18.32,;12.72,-18.32,;14.06,-12.93,;14.06,-11.39,;15.39,-13.7,;16.72,-12.93,;16.72,-11.39,;18.06,-10.62,;18.06,-9.08,;19.39,-11.39,;18.06,-13.7,;18.06,-15.24,;19.39,-12.93,;20.72,-13.7,;20.72,-15.24,;22.06,-16.01,;22.06,-17.55,;23.4,-18.32,;24.73,-17.55,;26.07,-18.32,;24.74,-16.01,;22.06,-12.93,;22.06,-11.39,;23.4,-13.7,;24.73,-12.94,;24.74,-11.4,;23.4,-10.63,;26.06,-10.63,;26.07,-9.09,;27.41,-8.33,;24.74,-8.31,;23.4,-9.07,;24.76,-6.77,;23.43,-6,;23.44,-4.47,;24.78,-3.7,;24.78,-2.16,;26.11,-4.47,;22.09,-6.77,;22.09,-8.31,;20.75,-6,;19.42,-6.77,;18.1,-6,;16.77,-6.77,;18.09,-4.46,;19.34,-3.54,;18.86,-2.08,;17.32,-2.08,;16.85,-3.54,;15.52,-4.33,;15.53,-5.87,;14.17,-3.58,;13.7,-2.12,;12.16,-2.12,;11.68,-3.58,;12.93,-4.49,;12.93,-6.03,;14.26,-6.8,;11.59,-6.81,;10.26,-6.04,;8.92,-6.81,;8.92,-8.35,;7.58,-6.04,;6.25,-6.81,;6.25,-8.35,;4.91,-9.12,;4.91,-6.04,;4.91,-4.5,;3.59,-6.81,;2.26,-6.04,;2.26,-4.5,;.92,-3.73,;.92,-2.19,;-.4,-1.42,;-1.74,-2.19,;-3.07,-1.42,;-1.74,-3.73,;.92,-6.81,;-.42,-6.04,;.92,-8.35,)| Show InChI InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-50-90(172)143-63(13)97(177)145-65(15)100(180)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)147-82(54-165)113(193)146-66(16)99(179)150-73(30-32-86(123)168)106(186)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)152-72(27-22-37-136-121(131)132)105(185)153-74(31-33-87(124)169)107(187)156-76(42-58(4)5)108(188)151-71(26-21-36-135-120(129)130)102(182)137-49-89(171)144-64(14)98(178)154-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)148-83(55-166)114(194)149-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,172)(H,144,171)(H,145,177)(H,146,193)(H,147,173)(H,148,174)(H,149,194)(H,150,179)(H,151,188)(H,152,189)(H,153,185)(H,154,178)(H,155,180)(H,156,187)(H,157,186)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/m0/s1	PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL 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