BDBM50121793 CHEMBL264342::[D-Ala6]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)N[C@H](C)C(=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=QIBWRCDNUIPBRD-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 = 50121793   

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))	BDBM50121793 (CHEMBL264342 | [D-Ala6]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)N[C@H](C)C(=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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,172.174,179.182,164.165,(18.08,-18.33,;18.08,-19.87,;16.75,-20.64,;15.41,-19.87,;16.75,-22.18,;18.08,-22.95,;19.41,-22.17,;19.41,-20.63,;20.75,-22.94,;20.75,-24.48,;19.41,-25.25,;19.41,-26.79,;18.08,-24.48,;22.08,-22.17,;23.41,-22.95,;23.41,-24.49,;24.75,-22.18,;26.08,-22.95,;27.42,-22.17,;27.42,-20.63,;28.76,-22.94,;30.09,-22.17,;28.76,-24.48,;27.42,-25.25,;27.43,-26.79,;26.1,-27.57,;24.75,-20.64,;26.08,-19.87,;23.41,-19.87,;15.41,-22.95,;15.41,-24.49,;14.09,-22.18,;12.75,-22.95,;11.42,-22.18,;11.42,-20.64,;10.08,-22.95,;8.75,-22.18,;8.75,-20.64,;7.41,-22.95,;7.41,-24.49,;6.08,-22.18,;4.75,-22.95,;4.75,-24.49,;3.41,-22.18,;3.41,-20.64,;2.08,-22.95,;.75,-22.18,;.75,-20.64,;-.59,-19.88,;-1.81,-20.82,;-3.08,-19.94,;-2.65,-18.47,;-1.11,-18.43,;-.59,-22.95,;-.59,-24.49,;-1.93,-22.18,;-3.26,-22.95,;-3.26,-24.49,;-4.6,-25.26,;-5.93,-24.49,;-4.6,-26.8,;-4.6,-22.18,;-4.6,-20.64,;-5.93,-22.95,;-7.25,-22.2,;-7.25,-20.65,;-5.92,-19.89,;-8.59,-19.88,;-8.55,-18.37,;-9.85,-17.56,;-9.81,-16.03,;-7.19,-17.62,;-5.88,-18.43,;-7.16,-16.09,;-5.83,-15.32,;-5.83,-13.78,;-4.49,-16.09,;-4.49,-17.63,;-3.15,-15.32,;-3.17,-13.78,;-4.51,-13.02,;-4.52,-11.47,;-5.85,-10.72,;-7.16,-11.5,;-5.86,-9.17,;-1.82,-13,;-1.84,-11.46,;-.49,-13.77,;.84,-13,;.84,-11.46,;2.18,-10.69,;2.18,-9.15,;3.51,-11.46,;2.18,-13.77,;2.18,-15.31,;3.51,-13,;4.84,-13.77,;4.84,-15.31,;6.18,-16.08,;6.18,-17.62,;7.51,-15.31,;6.18,-13,;6.18,-11.46,;7.52,-13.77,;8.85,-13,;8.85,-11.46,;10.19,-10.69,;10.19,-9.15,;11.53,-8.4,;12.86,-9.16,;14.19,-8.39,;12.86,-10.7,;10.19,-13.77,;10.19,-15.31,;11.51,-12.99,;12.84,-13.76,;12.84,-15.3,;14.18,-16.07,;14.18,-17.61,;15.51,-18.38,;12.84,-18.38,;14.18,-12.99,;14.18,-11.45,;15.52,-13.76,;16.85,-12.99,;16.85,-11.45,;18.19,-10.68,;18.19,-9.14,;19.52,-11.45,;18.19,-13.76,;18.19,-15.3,;19.52,-12.99,;20.85,-13.76,;20.85,-15.3,;22.19,-16.07,;22.19,-17.61,;23.53,-18.38,;24.86,-17.61,;26.19,-18.38,;24.86,-16.07,;22.19,-12.99,;22.19,-11.45,;23.52,-13.76,;24.86,-13.01,;24.86,-11.46,;23.53,-10.69,;26.19,-10.69,;26.2,-9.16,;27.54,-8.4,;27.55,-6.85,;28.89,-6.09,;28.9,-4.55,;30.22,-6.88,;24.87,-8.37,;23.53,-9.13,;24.88,-6.83,;23.55,-6.06,;23.57,-4.54,;24.91,-3.77,;24.91,-2.23,;26.24,-4.54,;22.21,-6.83,;22.21,-8.37,;20.88,-6.06,;19.55,-6.83,;19.55,-8.37,;18.22,-6.06,;16.89,-6.84,;18.22,-4.52,;19.46,-3.61,;18.99,-2.15,;17.45,-2.15,;16.97,-3.61,;15.64,-4.39,;15.66,-5.93,;14.3,-3.64,;13.82,-2.18,;12.28,-2.18,;11.81,-3.64,;13.05,-4.56,;13.05,-6.1,;14.39,-6.87,;11.71,-6.87,;10.38,-6.1,;9.04,-6.87,;9.04,-8.41,;7.71,-6.1,;6.38,-6.87,;6.38,-8.41,;5.04,-9.18,;5.04,-6.1,;5.04,-4.57,;3.71,-6.87,;2.38,-6.1,;2.38,-4.57,;1.04,-3.8,;1.04,-2.26,;-.27,-1.49,;-1.61,-2.25,;-2.94,-1.48,;-1.61,-3.79,;1.04,-6.87,;-.29,-6.1,;1.04,-8.41,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-114(196)81(47-62(10)11)164-119(201)97(68(17)171)166-102(184)70(125)36-42-204-18)118(200)144-51-92(176)146-64(13)99(181)147-65(14)101(183)158-82(48-69-50-137-57-145-69)113(195)163-83(49-91(129)175)104(186)142-53-94(178)151-84(55-169)115(197)148-66(15)100(182)154-75(31-34-89(127)173)107(189)161-80(46-61(8)9)112(194)162-79(45-60(6)7)111(193)156-73(27-22-39-140-124(135)136)105(187)157-76(32-35-90(128)174)108(190)160-78(44-59(4)5)110(192)155-72(26-21-38-139-123(133)134)103(185)141-52-93(177)150-74(30-33-88(126)172)106(188)159-77(43-58(2)3)109(191)149-67(16)120(202)168-41-24-29-87(168)121(203)167-40-23-28-86(167)117(199)143-54-95(179)152-85(56-170)116(198)153-71(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,141,185)(H,142,186)(H,143,199)(H,144,200)(H,146,176)(H,147,181)(H,148,197)(H,149,191)(H,150,177)(H,151,178)(H,152,179)(H,153,198)(H,154,182)(H,155,192)(H,156,193)(H,157,187)(H,158,183)(H,159,188)(H,160,190)(H,161,189)(H,162,194)(H,163,195)(H,164,201)(H,165,196)(H,166,184)(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 UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.200	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))	BDBM50121793 (CHEMBL264342 | [D-Ala6]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)N[C@H](C)C(=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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,172.174,179.182,164.165,(18.08,-18.33,;18.08,-19.87,;16.75,-20.64,;15.41,-19.87,;16.75,-22.18,;18.08,-22.95,;19.41,-22.17,;19.41,-20.63,;20.75,-22.94,;20.75,-24.48,;19.41,-25.25,;19.41,-26.79,;18.08,-24.48,;22.08,-22.17,;23.41,-22.95,;23.41,-24.49,;24.75,-22.18,;26.08,-22.95,;27.42,-22.17,;27.42,-20.63,;28.76,-22.94,;30.09,-22.17,;28.76,-24.48,;27.42,-25.25,;27.43,-26.79,;26.1,-27.57,;24.75,-20.64,;26.08,-19.87,;23.41,-19.87,;15.41,-22.95,;15.41,-24.49,;14.09,-22.18,;12.75,-22.95,;11.42,-22.18,;11.42,-20.64,;10.08,-22.95,;8.75,-22.18,;8.75,-20.64,;7.41,-22.95,;7.41,-24.49,;6.08,-22.18,;4.75,-22.95,;4.75,-24.49,;3.41,-22.18,;3.41,-20.64,;2.08,-22.95,;.75,-22.18,;.75,-20.64,;-.59,-19.88,;-1.81,-20.82,;-3.08,-19.94,;-2.65,-18.47,;-1.11,-18.43,;-.59,-22.95,;-.59,-24.49,;-1.93,-22.18,;-3.26,-22.95,;-3.26,-24.49,;-4.6,-25.26,;-5.93,-24.49,;-4.6,-26.8,;-4.6,-22.18,;-4.6,-20.64,;-5.93,-22.95,;-7.25,-22.2,;-7.25,-20.65,;-5.92,-19.89,;-8.59,-19.88,;-8.55,-18.37,;-9.85,-17.56,;-9.81,-16.03,;-7.19,-17.62,;-5.88,-18.43,;-7.16,-16.09,;-5.83,-15.32,;-5.83,-13.78,;-4.49,-16.09,;-4.49,-17.63,;-3.15,-15.32,;-3.17,-13.78,;-4.51,-13.02,;-4.52,-11.47,;-5.85,-10.72,;-7.16,-11.5,;-5.86,-9.17,;-1.82,-13,;-1.84,-11.46,;-.49,-13.77,;.84,-13,;.84,-11.46,;2.18,-10.69,;2.18,-9.15,;3.51,-11.46,;2.18,-13.77,;2.18,-15.31,;3.51,-13,;4.84,-13.77,;4.84,-15.31,;6.18,-16.08,;6.18,-17.62,;7.51,-15.31,;6.18,-13,;6.18,-11.46,;7.52,-13.77,;8.85,-13,;8.85,-11.46,;10.19,-10.69,;10.19,-9.15,;11.53,-8.4,;12.86,-9.16,;14.19,-8.39,;12.86,-10.7,;10.19,-13.77,;10.19,-15.31,;11.51,-12.99,;12.84,-13.76,;12.84,-15.3,;14.18,-16.07,;14.18,-17.61,;15.51,-18.38,;12.84,-18.38,;14.18,-12.99,;14.18,-11.45,;15.52,-13.76,;16.85,-12.99,;16.85,-11.45,;18.19,-10.68,;18.19,-9.14,;19.52,-11.45,;18.19,-13.76,;18.19,-15.3,;19.52,-12.99,;20.85,-13.76,;20.85,-15.3,;22.19,-16.07,;22.19,-17.61,;23.53,-18.38,;24.86,-17.61,;26.19,-18.38,;24.86,-16.07,;22.19,-12.99,;22.19,-11.45,;23.52,-13.76,;24.86,-13.01,;24.86,-11.46,;23.53,-10.69,;26.19,-10.69,;26.2,-9.16,;27.54,-8.4,;27.55,-6.85,;28.89,-6.09,;28.9,-4.55,;30.22,-6.88,;24.87,-8.37,;23.53,-9.13,;24.88,-6.83,;23.55,-6.06,;23.57,-4.54,;24.91,-3.77,;24.91,-2.23,;26.24,-4.54,;22.21,-6.83,;22.21,-8.37,;20.88,-6.06,;19.55,-6.83,;19.55,-8.37,;18.22,-6.06,;16.89,-6.84,;18.22,-4.52,;19.46,-3.61,;18.99,-2.15,;17.45,-2.15,;16.97,-3.61,;15.64,-4.39,;15.66,-5.93,;14.3,-3.64,;13.82,-2.18,;12.28,-2.18,;11.81,-3.64,;13.05,-4.56,;13.05,-6.1,;14.39,-6.87,;11.71,-6.87,;10.38,-6.1,;9.04,-6.87,;9.04,-8.41,;7.71,-6.1,;6.38,-6.87,;6.38,-8.41,;5.04,-9.18,;5.04,-6.1,;5.04,-4.57,;3.71,-6.87,;2.38,-6.1,;2.38,-4.57,;1.04,-3.8,;1.04,-2.26,;-.27,-1.49,;-1.61,-2.25,;-2.94,-1.48,;-1.61,-3.79,;1.04,-6.87,;-.29,-6.1,;1.04,-8.41,)| Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-114(196)81(47-62(10)11)164-119(201)97(68(17)171)166-102(184)70(125)36-42-204-18)118(200)144-51-92(176)146-64(13)99(181)147-65(14)101(183)158-82(48-69-50-137-57-145-69)113(195)163-83(49-91(129)175)104(186)142-53-94(178)151-84(55-169)115(197)148-66(15)100(182)154-75(31-34-89(127)173)107(189)161-80(46-61(8)9)112(194)162-79(45-60(6)7)111(193)156-73(27-22-39-140-124(135)136)105(187)157-76(32-35-90(128)174)108(190)160-78(44-59(4)5)110(192)155-72(26-21-38-139-123(133)134)103(185)141-52-93(177)150-74(30-33-88(126)172)106(188)159-77(43-58(2)3)109(191)149-67(16)120(202)168-41-24-29-87(168)121(203)167-40-23-28-86(167)117(199)143-54-95(179)152-85(56-170)116(198)153-71(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,141,185)(H,142,186)(H,143,199)(H,144,200)(H,146,176)(H,147,181)(H,148,197)(H,149,191)(H,150,177)(H,151,178)(H,152,179)(H,153,198)(H,154,182)(H,155,192)(H,156,193)(H,157,187)(H,158,183)(H,159,188)(H,160,190)(H,161,189)(H,162,194)(H,163,195)(H,164,201)(H,165,196)(H,166,184)(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 UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.40	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