BDBM50121788 CHEMBL441918::[Ala11]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](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=MBHSZKLARHMLQT-JNZZMZGCSA-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 = 50121788   

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))	BDBM50121788 (CHEMBL441918 | [Ala11]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](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:79.79,74.75,68.68,124.125,56.56,41.41,104.104,2.2,8.12,183.185,20.20,88.88,wD:129.129,153.153,115.115,46.45,189.191,36.36,144.144,4.4,96.96,16.16,26.27,168.170,175.178,(18.29,-16.64,;18.29,-18.18,;16.96,-18.95,;15.62,-18.18,;16.96,-20.49,;18.29,-21.26,;19.62,-20.49,;19.62,-18.95,;20.96,-21.26,;20.96,-22.8,;19.62,-23.57,;19.62,-25.11,;18.29,-22.8,;22.29,-20.49,;23.62,-21.26,;23.62,-22.8,;24.96,-20.49,;26.29,-21.26,;27.63,-20.49,;27.63,-18.95,;28.97,-21.26,;30.3,-20.49,;28.97,-22.8,;27.63,-23.57,;27.64,-25.11,;26.31,-25.89,;24.96,-18.95,;26.29,-18.18,;23.62,-18.18,;15.62,-21.26,;15.62,-22.8,;14.29,-20.5,;12.96,-21.27,;11.62,-20.5,;11.62,-18.96,;10.29,-21.27,;8.96,-20.5,;8.96,-18.96,;7.62,-21.27,;7.62,-22.81,;6.29,-20.5,;4.96,-21.27,;4.96,-22.81,;3.62,-20.5,;3.62,-18.96,;2.28,-21.27,;.95,-20.5,;.95,-18.96,;-.38,-18.19,;-1.61,-19.13,;-2.87,-18.26,;-2.44,-16.78,;-.9,-16.74,;-.38,-21.27,;-.38,-22.81,;-1.72,-20.5,;-3.05,-21.27,;-3.05,-22.81,;-4.39,-23.58,;-5.72,-22.81,;-4.39,-25.12,;-4.39,-20.5,;-4.39,-18.96,;-5.72,-21.27,;-7.04,-20.52,;-7.05,-18.97,;-5.71,-18.2,;-8.38,-18.2,;-8.35,-16.68,;-9.64,-15.88,;-9.6,-14.34,;-6.99,-15.94,;-5.68,-16.75,;-6.95,-14.4,;-5.62,-13.63,;-5.62,-12.09,;-4.28,-14.4,;-4.28,-15.94,;-2.94,-13.63,;-2.96,-12.09,;-4.3,-11.33,;-4.31,-9.79,;-5.64,-9.03,;-6.95,-9.82,;-5.65,-7.49,;-1.62,-11.32,;-1.64,-9.78,;-.28,-12.08,;1.05,-11.31,;1.05,-9.77,;2.39,-9,;2.39,-7.46,;3.72,-9.77,;2.39,-12.08,;2.39,-13.62,;3.72,-11.31,;5.05,-12.08,;5.05,-13.62,;6.39,-14.39,;6.39,-15.93,;7.72,-13.62,;6.39,-11.31,;6.39,-9.77,;7.72,-12.08,;9.06,-11.31,;9.06,-9.77,;10.39,-9,;10.39,-7.46,;11.73,-6.71,;13.07,-7.48,;14.4,-6.71,;13.07,-9.02,;10.39,-12.08,;10.39,-13.62,;11.72,-11.3,;13.05,-12.07,;13.05,-13.61,;14.39,-14.38,;14.39,-15.92,;15.72,-16.69,;13.05,-16.69,;14.39,-11.3,;14.39,-9.76,;15.72,-12.08,;17.05,-11.31,;17.05,-9.77,;18.39,-12.08,;18.39,-13.62,;19.73,-11.3,;21.06,-12.07,;21.06,-13.61,;22.4,-14.38,;22.4,-15.92,;23.73,-16.69,;25.07,-15.93,;26.4,-16.7,;25.07,-14.39,;22.4,-11.3,;22.4,-9.76,;23.73,-12.08,;25.07,-11.32,;25.07,-9.78,;23.73,-9.01,;26.4,-9.01,;26.41,-7.47,;27.75,-6.71,;27.76,-5.17,;29.1,-4.41,;29.11,-2.87,;30.43,-5.19,;25.08,-6.69,;23.74,-7.45,;25.09,-5.15,;23.76,-4.38,;23.78,-2.85,;25.11,-2.08,;25.11,-.54,;26.45,-2.85,;22.42,-5.15,;22.42,-6.69,;21.09,-4.37,;19.76,-5.14,;18.43,-4.38,;17.1,-5.15,;18.43,-2.84,;19.67,-1.92,;19.2,-.46,;17.66,-.46,;17.18,-1.92,;15.85,-2.71,;15.87,-4.25,;14.51,-1.96,;14.03,-.5,;12.49,-.5,;12.01,-1.96,;13.26,-2.87,;13.26,-4.41,;14.59,-5.18,;11.92,-5.19,;10.59,-4.42,;9.25,-5.19,;9.25,-6.73,;7.92,-4.42,;6.59,-5.19,;6.59,-6.73,;5.25,-7.5,;5.25,-4.42,;5.25,-2.88,;3.92,-5.19,;2.59,-4.42,;2.59,-2.88,;1.25,-2.11,;1.25,-.57,;-.07,.2,;-1.4,-.57,;-2.73,.2,;-1.4,-2.11,;1.25,-5.19,;-.08,-4.42,;1.25,-6.73,)| Show InChI InChI=1S/C120H206N44O35S/c1-17-60(10)93(161-111(193)77(44-59(8)9)160-116(198)94(65(15)167)162-100(182)67(121)34-40-200-16)115(197)140-48-88(172)143-61(11)96(178)144-62(12)99(181)155-78(45-66-47-133-55-142-66)110(192)159-79(46-87(125)171)103(185)138-50-90(174)148-80(53-165)112(194)146-64(14)98(180)152-73(30-33-86(124)170)107(189)157-76(43-58(6)7)109(191)158-75(42-57(4)5)108(190)153-70(25-20-37-136-120(131)132)105(187)154-72(29-32-85(123)169)104(186)145-63(13)97(179)151-69(24-19-36-135-119(129)130)101(183)137-49-89(173)147-71(28-31-84(122)168)106(188)156-74(41-56(2)3)102(184)141-52-92(176)163-38-22-27-83(163)117(199)164-39-21-26-82(164)114(196)139-51-91(175)149-81(54-166)113(195)150-68(95(126)177)23-18-35-134-118(127)128/h47,55-65,67-83,93-94,165-167H,17-46,48-54,121H2,1-16H3,(H2,122,168)(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,177)(H,133,142)(H,137,183)(H,138,185)(H,139,196)(H,140,197)(H,141,184)(H,143,172)(H,144,178)(H,145,186)(H,146,194)(H,147,173)(H,148,174)(H,149,175)(H,150,195)(H,151,179)(H,152,180)(H,153,190)(H,154,187)(H,155,181)(H,156,188)(H,157,189)(H,158,191)(H,159,192)(H,160,198)(H,161,193)(H,162,182)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t60-,61-,62-,63-,64-,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/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	8.10	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))	BDBM50121788 (CHEMBL441918 | [Ala11]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](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:79.79,74.75,68.68,124.125,56.56,41.41,104.104,2.2,8.12,183.185,20.20,88.88,wD:129.129,153.153,115.115,46.45,189.191,36.36,144.144,4.4,96.96,16.16,26.27,168.170,175.178,(18.29,-16.64,;18.29,-18.18,;16.96,-18.95,;15.62,-18.18,;16.96,-20.49,;18.29,-21.26,;19.62,-20.49,;19.62,-18.95,;20.96,-21.26,;20.96,-22.8,;19.62,-23.57,;19.62,-25.11,;18.29,-22.8,;22.29,-20.49,;23.62,-21.26,;23.62,-22.8,;24.96,-20.49,;26.29,-21.26,;27.63,-20.49,;27.63,-18.95,;28.97,-21.26,;30.3,-20.49,;28.97,-22.8,;27.63,-23.57,;27.64,-25.11,;26.31,-25.89,;24.96,-18.95,;26.29,-18.18,;23.62,-18.18,;15.62,-21.26,;15.62,-22.8,;14.29,-20.5,;12.96,-21.27,;11.62,-20.5,;11.62,-18.96,;10.29,-21.27,;8.96,-20.5,;8.96,-18.96,;7.62,-21.27,;7.62,-22.81,;6.29,-20.5,;4.96,-21.27,;4.96,-22.81,;3.62,-20.5,;3.62,-18.96,;2.28,-21.27,;.95,-20.5,;.95,-18.96,;-.38,-18.19,;-1.61,-19.13,;-2.87,-18.26,;-2.44,-16.78,;-.9,-16.74,;-.38,-21.27,;-.38,-22.81,;-1.72,-20.5,;-3.05,-21.27,;-3.05,-22.81,;-4.39,-23.58,;-5.72,-22.81,;-4.39,-25.12,;-4.39,-20.5,;-4.39,-18.96,;-5.72,-21.27,;-7.04,-20.52,;-7.05,-18.97,;-5.71,-18.2,;-8.38,-18.2,;-8.35,-16.68,;-9.64,-15.88,;-9.6,-14.34,;-6.99,-15.94,;-5.68,-16.75,;-6.95,-14.4,;-5.62,-13.63,;-5.62,-12.09,;-4.28,-14.4,;-4.28,-15.94,;-2.94,-13.63,;-2.96,-12.09,;-4.3,-11.33,;-4.31,-9.79,;-5.64,-9.03,;-6.95,-9.82,;-5.65,-7.49,;-1.62,-11.32,;-1.64,-9.78,;-.28,-12.08,;1.05,-11.31,;1.05,-9.77,;2.39,-9,;2.39,-7.46,;3.72,-9.77,;2.39,-12.08,;2.39,-13.62,;3.72,-11.31,;5.05,-12.08,;5.05,-13.62,;6.39,-14.39,;6.39,-15.93,;7.72,-13.62,;6.39,-11.31,;6.39,-9.77,;7.72,-12.08,;9.06,-11.31,;9.06,-9.77,;10.39,-9,;10.39,-7.46,;11.73,-6.71,;13.07,-7.48,;14.4,-6.71,;13.07,-9.02,;10.39,-12.08,;10.39,-13.62,;11.72,-11.3,;13.05,-12.07,;13.05,-13.61,;14.39,-14.38,;14.39,-15.92,;15.72,-16.69,;13.05,-16.69,;14.39,-11.3,;14.39,-9.76,;15.72,-12.08,;17.05,-11.31,;17.05,-9.77,;18.39,-12.08,;18.39,-13.62,;19.73,-11.3,;21.06,-12.07,;21.06,-13.61,;22.4,-14.38,;22.4,-15.92,;23.73,-16.69,;25.07,-15.93,;26.4,-16.7,;25.07,-14.39,;22.4,-11.3,;22.4,-9.76,;23.73,-12.08,;25.07,-11.32,;25.07,-9.78,;23.73,-9.01,;26.4,-9.01,;26.41,-7.47,;27.75,-6.71,;27.76,-5.17,;29.1,-4.41,;29.11,-2.87,;30.43,-5.19,;25.08,-6.69,;23.74,-7.45,;25.09,-5.15,;23.76,-4.38,;23.78,-2.85,;25.11,-2.08,;25.11,-.54,;26.45,-2.85,;22.42,-5.15,;22.42,-6.69,;21.09,-4.37,;19.76,-5.14,;18.43,-4.38,;17.1,-5.15,;18.43,-2.84,;19.67,-1.92,;19.2,-.46,;17.66,-.46,;17.18,-1.92,;15.85,-2.71,;15.87,-4.25,;14.51,-1.96,;14.03,-.5,;12.49,-.5,;12.01,-1.96,;13.26,-2.87,;13.26,-4.41,;14.59,-5.18,;11.92,-5.19,;10.59,-4.42,;9.25,-5.19,;9.25,-6.73,;7.92,-4.42,;6.59,-5.19,;6.59,-6.73,;5.25,-7.5,;5.25,-4.42,;5.25,-2.88,;3.92,-5.19,;2.59,-4.42,;2.59,-2.88,;1.25,-2.11,;1.25,-.57,;-.07,.2,;-1.4,-.57,;-2.73,.2,;-1.4,-2.11,;1.25,-5.19,;-.08,-4.42,;1.25,-6.73,)| Show InChI InChI=1S/C120H206N44O35S/c1-17-60(10)93(161-111(193)77(44-59(8)9)160-116(198)94(65(15)167)162-100(182)67(121)34-40-200-16)115(197)140-48-88(172)143-61(11)96(178)144-62(12)99(181)155-78(45-66-47-133-55-142-66)110(192)159-79(46-87(125)171)103(185)138-50-90(174)148-80(53-165)112(194)146-64(14)98(180)152-73(30-33-86(124)170)107(189)157-76(43-58(6)7)109(191)158-75(42-57(4)5)108(190)153-70(25-20-37-136-120(131)132)105(187)154-72(29-32-85(123)169)104(186)145-63(13)97(179)151-69(24-19-36-135-119(129)130)101(183)137-49-89(173)147-71(28-31-84(122)168)106(188)156-74(41-56(2)3)102(184)141-52-92(176)163-38-22-27-83(163)117(199)164-39-21-26-82(164)114(196)139-51-91(175)149-81(54-166)113(195)150-68(95(126)177)23-18-35-134-118(127)128/h47,55-65,67-83,93-94,165-167H,17-46,48-54,121H2,1-16H3,(H2,122,168)(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,177)(H,133,142)(H,137,183)(H,138,185)(H,139,196)(H,140,197)(H,141,184)(H,143,172)(H,144,178)(H,145,186)(H,146,194)(H,147,173)(H,148,174)(H,149,175)(H,150,195)(H,151,179)(H,152,180)(H,153,190)(H,154,187)(H,155,181)(H,156,188)(H,157,189)(H,158,191)(H,159,192)(H,160,198)(H,161,193)(H,162,182)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t60-,61-,62-,63-,64-,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/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	0.0660	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