Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 2' and Ligand = 'BDBM50121783'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/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))	BDBM50121783 (CHEMBL413434 | 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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.79,-12.87,;17.79,-14.41,;16.46,-15.18,;15.12,-14.41,;16.46,-16.72,;17.79,-17.49,;19.12,-16.72,;19.12,-15.18,;20.46,-17.49,;20.46,-19.03,;19.12,-19.8,;19.12,-21.34,;17.79,-19.03,;21.79,-16.72,;23.13,-17.49,;23.13,-19.03,;24.47,-16.72,;25.8,-17.49,;27.13,-16.72,;27.13,-15.18,;28.47,-17.49,;29.8,-16.72,;28.47,-19.03,;27.13,-19.8,;27.14,-21.34,;25.82,-22.12,;24.47,-15.18,;25.8,-14.41,;23.13,-14.41,;15.12,-17.49,;15.12,-19.03,;13.8,-16.73,;12.47,-17.5,;11.13,-16.73,;11.13,-15.19,;9.79,-17.5,;8.46,-16.73,;8.46,-15.19,;7.12,-17.5,;7.12,-19.04,;5.79,-16.73,;4.46,-17.5,;4.46,-19.04,;3.12,-16.73,;3.12,-15.19,;1.79,-17.5,;.46,-16.73,;.46,-15.19,;-.88,-14.42,;-2.1,-15.36,;-3.37,-14.49,;-2.94,-13.01,;-1.4,-12.97,;-.88,-17.5,;-.88,-19.04,;-2.22,-16.73,;-3.55,-17.5,;-3.55,-19.04,;-4.89,-19.81,;-6.22,-19.04,;-4.89,-21.35,;-4.89,-16.73,;-4.89,-15.19,;-6.22,-17.5,;-7.54,-16.75,;-7.54,-15.2,;-6.21,-14.43,;-8.88,-14.43,;-8.85,-12.92,;-10.14,-12.11,;-10.1,-10.57,;-7.48,-12.17,;-6.17,-12.98,;-7.45,-10.63,;-6.12,-9.86,;-6.12,-8.32,;-4.78,-10.63,;-4.78,-12.17,;-3.44,-9.86,;-3.46,-8.33,;-4.8,-7.57,;-4.81,-6.02,;-6.14,-5.26,;-7.45,-6.05,;-6.15,-3.72,;-2.11,-7.55,;-2.13,-6.01,;-.78,-8.32,;.55,-7.55,;.55,-6.01,;1.89,-5.24,;1.89,-3.7,;3.22,-6.01,;1.89,-8.32,;1.89,-9.86,;3.22,-7.54,;4.55,-8.31,;4.55,-9.85,;5.89,-10.62,;5.89,-12.16,;7.22,-9.85,;5.89,-7.54,;5.89,-6,;7.23,-8.32,;8.56,-7.55,;8.56,-6.01,;9.9,-5.24,;9.9,-3.7,;11.24,-2.94,;12.57,-3.71,;13.9,-2.94,;12.57,-5.25,;9.9,-8.32,;9.9,-9.86,;11.22,-7.54,;12.55,-8.31,;12.55,-9.85,;13.89,-10.62,;13.89,-12.16,;15.22,-12.93,;12.55,-12.93,;13.89,-7.54,;13.89,-6,;15.23,-8.31,;16.56,-7.54,;16.56,-6,;17.9,-5.23,;17.9,-3.69,;19.23,-6,;17.9,-8.31,;17.9,-9.85,;19.23,-7.54,;20.56,-8.31,;20.56,-9.85,;21.9,-10.62,;21.9,-12.16,;23.24,-12.93,;24.57,-12.16,;25.9,-12.93,;24.57,-10.62,;21.9,-7.54,;21.9,-6,;23.23,-8.31,;24.57,-7.55,;24.57,-6.01,;23.24,-5.24,;25.9,-5.24,;25.91,-3.7,;27.25,-2.94,;27.26,-1.4,;28.6,-.64,;28.61,.9,;29.93,-1.42,;24.58,-2.92,;23.24,-3.68,;24.59,-1.38,;23.26,-.61,;23.28,.92,;24.62,1.69,;24.62,3.23,;25.95,.92,;21.92,-1.38,;21.92,-2.92,;20.59,-.61,;19.26,-1.38,;17.93,-.61,;16.6,-1.38,;17.93,.93,;19.18,1.85,;18.7,3.31,;17.16,3.31,;16.68,1.85,;15.35,1.06,;15.37,-.48,;14.01,1.81,;13.53,3.27,;11.99,3.27,;11.52,1.81,;12.76,.9,;12.76,-.64,;14.1,-1.41,;11.42,-1.42,;10.09,-.65,;8.75,-1.42,;8.75,-2.96,;7.42,-.65,;6.09,-1.42,;6.09,-2.96,;4.75,-3.73,;4.75,-.65,;4.75,.89,;3.42,-1.42,;2.09,-.65,;2.09,.89,;.75,1.66,;.75,3.2,;-.56,3.97,;-1.9,3.2,;-3.23,3.97,;-1.9,1.66,;.75,-1.42,;-.58,-.65,;.75,-2.96,)| 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	Article PubMed	n/a	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128555 BindingDB Entry DOI: 10.7270/Q23J3J0T
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50121783 (CHEMBL413434 | 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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.188,20.20,88.88,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.79,-12.87,;17.79,-14.41,;16.46,-15.18,;15.12,-14.41,;16.46,-16.72,;17.79,-17.49,;19.12,-16.72,;19.12,-15.18,;20.46,-17.49,;20.46,-19.03,;19.12,-19.8,;19.12,-21.34,;17.79,-19.03,;21.79,-16.72,;23.13,-17.49,;23.13,-19.03,;24.47,-16.72,;25.8,-17.49,;27.13,-16.72,;27.13,-15.18,;28.47,-17.49,;29.8,-16.72,;28.47,-19.03,;27.13,-19.8,;27.14,-21.34,;25.82,-22.12,;24.47,-15.18,;25.8,-14.41,;23.13,-14.41,;15.12,-17.49,;15.12,-19.03,;13.8,-16.73,;12.47,-17.5,;11.13,-16.73,;11.13,-15.19,;9.79,-17.5,;8.46,-16.73,;8.46,-15.19,;7.12,-17.5,;7.12,-19.04,;5.79,-16.73,;4.46,-17.5,;4.46,-19.04,;3.12,-16.73,;3.12,-15.19,;1.79,-17.5,;.46,-16.73,;.46,-15.19,;-.88,-14.42,;-2.1,-15.36,;-3.37,-14.49,;-2.94,-13.01,;-1.4,-12.97,;-.88,-17.5,;-.88,-19.04,;-2.22,-16.73,;-3.55,-17.5,;-3.55,-19.04,;-4.89,-19.81,;-6.22,-19.04,;-4.89,-21.35,;-4.89,-16.73,;-4.89,-15.19,;-6.22,-17.5,;-7.54,-16.75,;-7.54,-15.2,;-6.21,-14.43,;-8.88,-14.43,;-8.85,-12.92,;-10.14,-12.11,;-10.1,-10.57,;-7.48,-12.17,;-6.17,-12.98,;-7.45,-10.63,;-6.12,-9.86,;-6.12,-8.32,;-4.78,-10.63,;-4.78,-12.17,;-3.44,-9.86,;-3.46,-8.33,;-4.8,-7.57,;-4.81,-6.02,;-6.14,-5.26,;-7.45,-6.05,;-6.15,-3.72,;-2.11,-7.55,;-2.13,-6.01,;-.78,-8.32,;.55,-7.55,;.55,-6.01,;1.89,-5.24,;1.89,-3.7,;3.22,-6.01,;1.89,-8.32,;1.89,-9.86,;3.22,-7.54,;4.55,-8.31,;4.55,-9.85,;5.89,-10.62,;5.89,-12.16,;7.22,-9.85,;5.89,-7.54,;5.89,-6,;7.23,-8.32,;8.56,-7.55,;8.56,-6.01,;9.9,-5.24,;9.9,-3.7,;11.24,-2.94,;12.57,-3.71,;13.9,-2.94,;12.57,-5.25,;9.9,-8.32,;9.9,-9.86,;11.22,-7.54,;12.55,-8.31,;12.55,-9.85,;13.89,-10.62,;13.89,-12.16,;15.22,-12.93,;12.55,-12.93,;13.89,-7.54,;13.89,-6,;15.23,-8.31,;16.56,-7.54,;16.56,-6,;17.9,-5.23,;17.9,-3.69,;19.23,-6,;17.9,-8.31,;17.9,-9.85,;19.23,-7.54,;20.56,-8.31,;20.56,-9.85,;21.9,-10.62,;21.9,-12.16,;23.24,-12.93,;24.57,-12.16,;25.9,-12.93,;24.57,-10.62,;21.9,-7.54,;21.9,-6,;23.23,-8.31,;24.57,-7.55,;24.57,-6.01,;23.24,-5.24,;25.9,-5.24,;25.91,-3.7,;27.25,-2.94,;27.26,-1.4,;28.6,-.64,;28.61,.9,;29.93,-1.42,;24.58,-2.92,;23.24,-3.68,;24.59,-1.38,;23.26,-.61,;23.28,.92,;24.62,1.69,;24.62,3.23,;25.95,.92,;21.92,-1.38,;21.92,-2.92,;20.59,-.61,;19.26,-1.38,;17.93,-.61,;16.6,-1.38,;17.93,.93,;19.18,1.85,;18.7,3.31,;17.16,3.31,;16.68,1.85,;15.35,1.06,;15.37,-.48,;14.01,1.81,;13.53,3.27,;11.99,3.27,;11.52,1.81,;12.76,.9,;12.76,-.64,;14.1,-1.41,;11.42,-1.42,;10.09,-.65,;8.75,-1.42,;8.75,-2.96,;7.42,-.65,;6.09,-1.42,;6.09,-2.96,;4.75,-3.73,;4.75,-.65,;4.75,.89,;3.42,-1.42,;2.09,-.65,;2.09,.89,;.75,1.66,;.75,3.2,;-.56,3.97,;-1.9,3.2,;-3.23,3.97,;-1.9,1.66,;.75,-1.42,;-.58,-.65,;.75,-2.96,)| 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	0.0810	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