BDBM50121792 CHEMBL439541::[D-Ala19]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)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O

InChI Key: InChIKey=LSMGJAZPLVBXBE-WAFZPIBASA-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 = 50121792   

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 2 (Homo sapiens (Human))	BDBM50121792 (CHEMBL439541 | [D-Ala19]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:80.80,75.76,69.69,125.125,56.56,41.41,105.105,2.2,8.12,187.189,20.20,89.89,wD:133.133,157.157,193.195,116.116,46.45,36.36,148.148,4.4,97.97,16.16,26.27,172.174,179.182,64.65,(16.59,-13.85,;16.59,-15.39,;15.25,-16.16,;13.92,-15.39,;15.25,-17.7,;16.59,-18.47,;17.92,-17.7,;17.92,-16.16,;19.26,-18.47,;19.26,-20.01,;17.92,-20.78,;17.92,-22.32,;16.59,-20.01,;20.59,-17.7,;21.92,-18.47,;21.92,-20.01,;23.26,-17.7,;24.59,-18.47,;25.92,-17.7,;25.92,-16.16,;27.27,-18.47,;28.6,-17.7,;27.27,-20.01,;25.92,-20.78,;25.93,-22.32,;24.61,-23.1,;23.26,-16.16,;24.59,-15.39,;21.92,-15.39,;13.92,-18.47,;13.92,-20.01,;12.59,-17.71,;11.26,-18.48,;9.92,-17.71,;9.92,-16.17,;8.59,-18.48,;7.26,-17.71,;7.26,-16.17,;5.92,-18.48,;5.92,-20.02,;4.59,-17.71,;3.25,-18.48,;3.25,-20.02,;1.92,-17.71,;1.92,-16.17,;.58,-18.48,;-.75,-17.71,;-.75,-16.17,;-2.09,-15.4,;-3.31,-16.34,;-4.58,-15.47,;-4.14,-13.99,;-2.6,-13.95,;-2.09,-18.48,;-2.09,-20.02,;-3.42,-17.71,;-4.75,-18.48,;-4.75,-20.02,;-6.09,-20.79,;-7.42,-20.02,;-6.09,-22.33,;-6.09,-17.71,;-6.09,-16.17,;-7.42,-18.48,;-8.75,-17.73,;-10.08,-18.5,;-8.75,-16.18,;-7.41,-15.41,;-10.08,-15.41,;-10.05,-13.9,;-11.34,-13.09,;-11.3,-11.55,;-8.69,-13.15,;-7.38,-13.96,;-8.65,-11.61,;-7.32,-10.84,;-7.32,-9.3,;-5.98,-11.61,;-5.98,-13.15,;-4.65,-10.84,;-4.66,-9.3,;-6,-8.54,;-6.01,-7,;-7.34,-6.24,;-8.66,-7.03,;-7.35,-4.7,;-3.32,-8.53,;-3.34,-6.99,;-1.98,-9.29,;-.65,-8.52,;-.65,-6.98,;.69,-6.21,;.69,-4.67,;2.02,-6.98,;.69,-9.29,;.69,-10.83,;2.02,-8.52,;3.35,-9.29,;3.35,-10.83,;4.69,-11.6,;4.69,-13.14,;6.02,-10.83,;4.69,-8.52,;4.69,-6.98,;6.02,-9.29,;7.35,-8.52,;7.35,-6.98,;8.69,-6.21,;8.69,-4.67,;10.03,-3.92,;11.37,-4.69,;12.7,-3.92,;11.37,-6.23,;8.69,-9.29,;8.69,-10.83,;10.02,-8.51,;11.35,-9.28,;11.35,-10.82,;12.69,-11.59,;12.69,-13.13,;14.02,-13.9,;11.35,-13.9,;12.69,-8.51,;12.69,-6.97,;14.02,-9.29,;15.35,-8.52,;15.35,-6.98,;16.69,-6.21,;16.69,-4.67,;18.02,-6.98,;16.69,-9.29,;16.69,-10.83,;18.02,-8.51,;19.36,-9.28,;19.36,-10.82,;20.69,-11.59,;20.69,-13.13,;22.03,-13.9,;23.37,-13.14,;24.7,-13.91,;23.37,-11.6,;20.69,-8.51,;20.69,-6.97,;22.03,-9.29,;23.37,-8.53,;23.37,-6.99,;22.03,-6.22,;24.69,-6.22,;24.71,-4.68,;26.05,-3.92,;26.06,-2.38,;27.4,-1.62,;27.41,-.08,;28.73,-2.4,;23.38,-3.9,;22.04,-4.66,;23.39,-2.36,;22.06,-1.59,;22.07,-.06,;23.41,.71,;23.41,2.25,;24.74,-.06,;20.72,-2.36,;20.72,-3.9,;19.39,-1.58,;18.06,-2.35,;16.73,-1.59,;15.4,-2.36,;16.72,-.05,;17.97,.87,;17.49,2.33,;15.95,2.33,;15.48,.87,;14.15,.08,;14.17,-1.46,;12.81,.83,;12.33,2.29,;10.79,2.29,;10.31,.83,;11.56,-.08,;11.56,-1.62,;12.89,-2.39,;10.22,-2.4,;8.89,-1.63,;7.55,-2.4,;7.55,-3.94,;6.21,-1.63,;4.88,-2.4,;4.88,-3.94,;3.54,-4.71,;3.54,-1.63,;3.54,-.09,;2.22,-2.4,;.89,-1.63,;.89,-.09,;-.45,.68,;-.45,2.22,;-1.77,2.99,;-3.1,2.22,;-4.44,2.99,;-3.11,.68,;-.45,-2.4,;-1.78,-1.63,;-.45,-3.94,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)163-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)101(183)157-82(48-69-50-137-57-145-69)114(196)162-83(49-91(129)175)110(192)148-67(16)102(184)164-85(56-170)116(198)149-66(15)100(182)153-75(31-34-89(127)173)108(190)160-80(46-61(8)9)113(195)161-79(45-60(6)7)112(194)155-73(27-22-39-140-124(135)136)106(188)156-76(32-35-90(128)174)109(191)159-78(44-59(4)5)111(193)154-72(26-21-38-139-123(133)134)104(186)141-52-93(177)150-74(30-33-88(126)172)107(189)158-77(43-58(2)3)105(187)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-84(55-169)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,186)(H,142,200)(H,143,201)(H,144,187)(H,146,176)(H,147,181)(H,148,192)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,195)(H,162,196)(H,163,202)(H,164,184)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67+,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1	PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.160	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
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50121792 (CHEMBL439541 | [D-Ala19]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:80.80,75.76,69.69,125.125,56.56,41.41,105.105,2.2,8.12,187.189,20.20,89.89,wD:133.133,157.157,193.195,116.116,46.45,36.36,148.148,4.4,97.97,16.16,26.27,172.174,179.182,64.65,(16.59,-13.85,;16.59,-15.39,;15.25,-16.16,;13.92,-15.39,;15.25,-17.7,;16.59,-18.47,;17.92,-17.7,;17.92,-16.16,;19.26,-18.47,;19.26,-20.01,;17.92,-20.78,;17.92,-22.32,;16.59,-20.01,;20.59,-17.7,;21.92,-18.47,;21.92,-20.01,;23.26,-17.7,;24.59,-18.47,;25.92,-17.7,;25.92,-16.16,;27.27,-18.47,;28.6,-17.7,;27.27,-20.01,;25.92,-20.78,;25.93,-22.32,;24.61,-23.1,;23.26,-16.16,;24.59,-15.39,;21.92,-15.39,;13.92,-18.47,;13.92,-20.01,;12.59,-17.71,;11.26,-18.48,;9.92,-17.71,;9.92,-16.17,;8.59,-18.48,;7.26,-17.71,;7.26,-16.17,;5.92,-18.48,;5.92,-20.02,;4.59,-17.71,;3.25,-18.48,;3.25,-20.02,;1.92,-17.71,;1.92,-16.17,;.58,-18.48,;-.75,-17.71,;-.75,-16.17,;-2.09,-15.4,;-3.31,-16.34,;-4.58,-15.47,;-4.14,-13.99,;-2.6,-13.95,;-2.09,-18.48,;-2.09,-20.02,;-3.42,-17.71,;-4.75,-18.48,;-4.75,-20.02,;-6.09,-20.79,;-7.42,-20.02,;-6.09,-22.33,;-6.09,-17.71,;-6.09,-16.17,;-7.42,-18.48,;-8.75,-17.73,;-10.08,-18.5,;-8.75,-16.18,;-7.41,-15.41,;-10.08,-15.41,;-10.05,-13.9,;-11.34,-13.09,;-11.3,-11.55,;-8.69,-13.15,;-7.38,-13.96,;-8.65,-11.61,;-7.32,-10.84,;-7.32,-9.3,;-5.98,-11.61,;-5.98,-13.15,;-4.65,-10.84,;-4.66,-9.3,;-6,-8.54,;-6.01,-7,;-7.34,-6.24,;-8.66,-7.03,;-7.35,-4.7,;-3.32,-8.53,;-3.34,-6.99,;-1.98,-9.29,;-.65,-8.52,;-.65,-6.98,;.69,-6.21,;.69,-4.67,;2.02,-6.98,;.69,-9.29,;.69,-10.83,;2.02,-8.52,;3.35,-9.29,;3.35,-10.83,;4.69,-11.6,;4.69,-13.14,;6.02,-10.83,;4.69,-8.52,;4.69,-6.98,;6.02,-9.29,;7.35,-8.52,;7.35,-6.98,;8.69,-6.21,;8.69,-4.67,;10.03,-3.92,;11.37,-4.69,;12.7,-3.92,;11.37,-6.23,;8.69,-9.29,;8.69,-10.83,;10.02,-8.51,;11.35,-9.28,;11.35,-10.82,;12.69,-11.59,;12.69,-13.13,;14.02,-13.9,;11.35,-13.9,;12.69,-8.51,;12.69,-6.97,;14.02,-9.29,;15.35,-8.52,;15.35,-6.98,;16.69,-6.21,;16.69,-4.67,;18.02,-6.98,;16.69,-9.29,;16.69,-10.83,;18.02,-8.51,;19.36,-9.28,;19.36,-10.82,;20.69,-11.59,;20.69,-13.13,;22.03,-13.9,;23.37,-13.14,;24.7,-13.91,;23.37,-11.6,;20.69,-8.51,;20.69,-6.97,;22.03,-9.29,;23.37,-8.53,;23.37,-6.99,;22.03,-6.22,;24.69,-6.22,;24.71,-4.68,;26.05,-3.92,;26.06,-2.38,;27.4,-1.62,;27.41,-.08,;28.73,-2.4,;23.38,-3.9,;22.04,-4.66,;23.39,-2.36,;22.06,-1.59,;22.07,-.06,;23.41,.71,;23.41,2.25,;24.74,-.06,;20.72,-2.36,;20.72,-3.9,;19.39,-1.58,;18.06,-2.35,;16.73,-1.59,;15.4,-2.36,;16.72,-.05,;17.97,.87,;17.49,2.33,;15.95,2.33,;15.48,.87,;14.15,.08,;14.17,-1.46,;12.81,.83,;12.33,2.29,;10.79,2.29,;10.31,.83,;11.56,-.08,;11.56,-1.62,;12.89,-2.39,;10.22,-2.4,;8.89,-1.63,;7.55,-2.4,;7.55,-3.94,;6.21,-1.63,;4.88,-2.4,;4.88,-3.94,;3.54,-4.71,;3.54,-1.63,;3.54,-.09,;2.22,-2.4,;.89,-1.63,;.89,-.09,;-.45,.68,;-.45,2.22,;-1.77,2.99,;-3.1,2.22,;-4.44,2.99,;-3.11,.68,;-.45,-2.4,;-1.78,-1.63,;-.45,-3.94,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)163-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)101(183)157-82(48-69-50-137-57-145-69)114(196)162-83(49-91(129)175)110(192)148-67(16)102(184)164-85(56-170)116(198)149-66(15)100(182)153-75(31-34-89(127)173)108(190)160-80(46-61(8)9)113(195)161-79(45-60(6)7)112(194)155-73(27-22-39-140-124(135)136)106(188)156-76(32-35-90(128)174)109(191)159-78(44-59(4)5)111(193)154-72(26-21-38-139-123(133)134)104(186)141-52-93(177)150-74(30-33-88(126)172)107(189)158-77(43-58(2)3)105(187)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-84(55-169)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,186)(H,142,200)(H,143,201)(H,144,187)(H,146,176)(H,147,181)(H,148,192)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,195)(H,162,196)(H,163,202)(H,164,184)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67+,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/m0/s1	PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.520	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Agonist activity against human orexin 1 receptor; EC50; nM				Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D
					More data for this Ligand-Target Pair