BDBM50121763 CHEMBL410960::[D-Arg10]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-COWAHKOHSA-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 = 50121763   

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))	BDBM50121763 (CHEMBL410960 | [D-Arg10]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:74.75,124.124,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,132.132,79.79,wD:156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(17.68,-16.63,;17.68,-18.17,;16.35,-18.94,;15.01,-18.17,;16.35,-20.48,;17.68,-21.25,;19.01,-20.48,;19.01,-18.94,;20.35,-21.25,;20.35,-22.79,;19.01,-23.56,;19.01,-25.1,;17.68,-22.79,;21.68,-20.48,;23.02,-21.25,;23.02,-22.79,;24.36,-20.48,;25.69,-21.25,;27.02,-20.48,;27.02,-18.94,;28.36,-21.25,;29.69,-20.48,;28.36,-22.79,;27.02,-23.56,;27.03,-25.1,;25.71,-25.88,;24.36,-18.94,;25.69,-18.17,;23.02,-18.17,;15.01,-21.25,;15.01,-22.79,;13.69,-20.49,;12.36,-21.26,;11.02,-20.49,;11.02,-18.95,;9.68,-21.26,;8.35,-20.49,;8.35,-18.95,;7.01,-21.26,;7.01,-22.8,;5.68,-20.49,;4.35,-21.26,;4.35,-22.8,;3.01,-20.49,;3.01,-18.95,;1.68,-21.26,;.35,-20.49,;.35,-18.95,;-.99,-18.18,;-2.21,-19.12,;-3.48,-18.25,;-3.04,-16.77,;-1.51,-16.73,;-.99,-21.26,;-.99,-22.8,;-2.32,-20.49,;-3.66,-21.26,;-3.66,-22.8,;-5,-23.57,;-6.33,-22.8,;-5,-25.11,;-5,-20.49,;-5,-18.95,;-6.33,-21.26,;-7.65,-20.51,;-7.65,-18.96,;-6.32,-18.19,;-8.99,-18.19,;-8.95,-16.68,;-10.25,-15.87,;-10.2,-14.33,;-7.59,-15.93,;-6.28,-16.74,;-7.55,-14.39,;-6.22,-13.62,;-6.22,-12.08,;-4.88,-14.39,;-4.88,-15.93,;-3.55,-13.62,;-3.57,-12.09,;-4.9,-11.33,;-4.91,-9.78,;-6.25,-9.02,;-7.56,-9.81,;-6.25,-7.48,;-2.22,-11.31,;-2.24,-9.77,;-.89,-12.08,;.44,-11.31,;.44,-9.77,;1.78,-9,;1.78,-7.46,;3.11,-9.77,;1.78,-12.08,;1.78,-13.62,;3.12,-11.3,;4.45,-12.07,;4.45,-13.61,;5.79,-14.38,;5.79,-15.92,;7.12,-13.61,;5.79,-11.3,;5.79,-9.76,;7.12,-12.08,;8.45,-11.31,;8.45,-9.77,;9.79,-9,;9.79,-7.46,;11.13,-6.7,;12.46,-7.47,;13.8,-6.7,;12.47,-9.01,;9.79,-12.08,;9.79,-13.62,;11.11,-11.3,;12.45,-12.07,;12.45,-13.61,;13.78,-14.38,;13.78,-15.92,;15.12,-16.69,;12.45,-16.69,;13.78,-11.3,;13.78,-9.76,;15.12,-12.07,;16.45,-11.3,;16.45,-9.76,;17.79,-8.99,;17.79,-7.45,;19.12,-9.76,;17.79,-12.07,;17.79,-13.61,;19.12,-11.3,;20.45,-12.07,;20.45,-13.61,;21.79,-14.38,;21.79,-15.92,;23.13,-16.69,;24.46,-15.92,;25.8,-16.69,;24.46,-14.38,;21.79,-11.3,;21.79,-9.76,;23.12,-12.07,;24.46,-11.31,;24.46,-9.77,;23.13,-9,;25.79,-9,;25.8,-7.46,;27.14,-6.7,;27.15,-5.16,;28.49,-4.4,;28.5,-2.86,;29.82,-5.18,;24.47,-6.68,;23.13,-7.44,;24.49,-5.14,;23.16,-4.37,;23.17,-2.84,;24.51,-2.07,;24.51,-.53,;25.84,-2.84,;21.82,-5.14,;21.82,-6.68,;20.48,-4.37,;19.15,-5.14,;17.82,-4.37,;16.49,-5.14,;17.82,-2.83,;19.07,-1.91,;18.59,-.45,;17.05,-.45,;16.57,-1.91,;15.25,-2.7,;15.26,-4.24,;13.9,-1.95,;13.42,-.49,;11.88,-.49,;11.41,-1.95,;12.65,-2.86,;12.65,-4.4,;13.99,-5.17,;11.31,-5.18,;9.98,-4.41,;8.64,-5.18,;8.64,-6.72,;7.31,-4.41,;5.98,-5.18,;5.98,-6.72,;4.64,-7.49,;4.64,-4.41,;4.64,-2.87,;3.32,-5.18,;1.98,-4.41,;1.98,-2.87,;.65,-2.1,;.65,-.56,;-.67,.21,;-2.01,-.56,;-3.34,.21,;-2.01,-2.1,;.65,-5.18,;-.69,-4.41,;.65,-6.72,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.870	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))	BDBM50121763 (CHEMBL410960 | [D-Arg10]orexin-B) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:74.75,124.124,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,132.132,79.79,wD:156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(17.68,-16.63,;17.68,-18.17,;16.35,-18.94,;15.01,-18.17,;16.35,-20.48,;17.68,-21.25,;19.01,-20.48,;19.01,-18.94,;20.35,-21.25,;20.35,-22.79,;19.01,-23.56,;19.01,-25.1,;17.68,-22.79,;21.68,-20.48,;23.02,-21.25,;23.02,-22.79,;24.36,-20.48,;25.69,-21.25,;27.02,-20.48,;27.02,-18.94,;28.36,-21.25,;29.69,-20.48,;28.36,-22.79,;27.02,-23.56,;27.03,-25.1,;25.71,-25.88,;24.36,-18.94,;25.69,-18.17,;23.02,-18.17,;15.01,-21.25,;15.01,-22.79,;13.69,-20.49,;12.36,-21.26,;11.02,-20.49,;11.02,-18.95,;9.68,-21.26,;8.35,-20.49,;8.35,-18.95,;7.01,-21.26,;7.01,-22.8,;5.68,-20.49,;4.35,-21.26,;4.35,-22.8,;3.01,-20.49,;3.01,-18.95,;1.68,-21.26,;.35,-20.49,;.35,-18.95,;-.99,-18.18,;-2.21,-19.12,;-3.48,-18.25,;-3.04,-16.77,;-1.51,-16.73,;-.99,-21.26,;-.99,-22.8,;-2.32,-20.49,;-3.66,-21.26,;-3.66,-22.8,;-5,-23.57,;-6.33,-22.8,;-5,-25.11,;-5,-20.49,;-5,-18.95,;-6.33,-21.26,;-7.65,-20.51,;-7.65,-18.96,;-6.32,-18.19,;-8.99,-18.19,;-8.95,-16.68,;-10.25,-15.87,;-10.2,-14.33,;-7.59,-15.93,;-6.28,-16.74,;-7.55,-14.39,;-6.22,-13.62,;-6.22,-12.08,;-4.88,-14.39,;-4.88,-15.93,;-3.55,-13.62,;-3.57,-12.09,;-4.9,-11.33,;-4.91,-9.78,;-6.25,-9.02,;-7.56,-9.81,;-6.25,-7.48,;-2.22,-11.31,;-2.24,-9.77,;-.89,-12.08,;.44,-11.31,;.44,-9.77,;1.78,-9,;1.78,-7.46,;3.11,-9.77,;1.78,-12.08,;1.78,-13.62,;3.12,-11.3,;4.45,-12.07,;4.45,-13.61,;5.79,-14.38,;5.79,-15.92,;7.12,-13.61,;5.79,-11.3,;5.79,-9.76,;7.12,-12.08,;8.45,-11.31,;8.45,-9.77,;9.79,-9,;9.79,-7.46,;11.13,-6.7,;12.46,-7.47,;13.8,-6.7,;12.47,-9.01,;9.79,-12.08,;9.79,-13.62,;11.11,-11.3,;12.45,-12.07,;12.45,-13.61,;13.78,-14.38,;13.78,-15.92,;15.12,-16.69,;12.45,-16.69,;13.78,-11.3,;13.78,-9.76,;15.12,-12.07,;16.45,-11.3,;16.45,-9.76,;17.79,-8.99,;17.79,-7.45,;19.12,-9.76,;17.79,-12.07,;17.79,-13.61,;19.12,-11.3,;20.45,-12.07,;20.45,-13.61,;21.79,-14.38,;21.79,-15.92,;23.13,-16.69,;24.46,-15.92,;25.8,-16.69,;24.46,-14.38,;21.79,-11.3,;21.79,-9.76,;23.12,-12.07,;24.46,-11.31,;24.46,-9.77,;23.13,-9,;25.79,-9,;25.8,-7.46,;27.14,-6.7,;27.15,-5.16,;28.49,-4.4,;28.5,-2.86,;29.82,-5.18,;24.47,-6.68,;23.13,-7.44,;24.49,-5.14,;23.16,-4.37,;23.17,-2.84,;24.51,-2.07,;24.51,-.53,;25.84,-2.84,;21.82,-5.14,;21.82,-6.68,;20.48,-4.37,;19.15,-5.14,;17.82,-4.37,;16.49,-5.14,;17.82,-2.83,;19.07,-1.91,;18.59,-.45,;17.05,-.45,;16.57,-1.91,;15.25,-2.7,;15.26,-4.24,;13.9,-1.95,;13.42,-.49,;11.88,-.49,;11.41,-1.95,;12.65,-2.86,;12.65,-4.4,;13.99,-5.17,;11.31,-5.18,;9.98,-4.41,;8.64,-5.18,;8.64,-6.72,;7.31,-4.41,;5.98,-5.18,;5.98,-6.72,;4.64,-7.49,;4.64,-4.41,;4.64,-2.87,;3.32,-5.18,;1.98,-4.41,;1.98,-2.87,;.65,-2.1,;.65,-.56,;-.67,.21,;-2.01,-.56,;-3.34,.21,;-2.01,-2.1,;.65,-5.18,;-.69,-4.41,;.65,-6.72,)| Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69-,70-,71+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,96-,97-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	9.80	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Agonist activity against human orexin 1 receptor; EC50; nM				Bioorg Med Chem Lett 13: 111-3 (2002) BindingDB Entry DOI: 10.7270/Q2HD7V0D
					More data for this Ligand-Target Pair