Compile Data Set for Download or QSAR

Found 6568 hits with Last Name = 'sifferlen' and Initial = 't'   

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
Renin (Homo sapiens (Human))	BDBM50330345 (CHEMBL1276275 | N-(2-(7-(((3R,4R)-4-(4-(3-(2-metho...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)[C@H]1CCNC[C@@H]1OCc1ccc2CCCN(CCNC(C)=O)c2c1 |r| Show InChI InChI=1S/C36H47N3O5/c1-27(40)38-18-20-39-19-5-8-30-11-10-28(23-34(30)39)25-44-36-24-37-17-16-33(36)29-12-14-32(15-13-29)43-22-6-21-42-26-31-7-3-4-9-35(31)41-2/h3-4,7,9-15,23,33,36-37H,5-6,8,16-22,24-26H2,1-2H3,(H,38,40)/t33-,36+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.0390	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184008 (US9150566, 45) Show SMILES Cc1ccc(c(c1)C(=O)N1CCOC[C@H]1Cc1cccc(c1)-c1cccs1)-n1nccn1 Show InChI InChI=1S/C25H24N4O2S/c1-18-7-8-23(29-26-9-10-27-29)22(14-18)25(30)28-11-12-31-17-21(28)16-19-4-2-5-20(15-19)24-6-3-13-32-24/h2-10,13-15,21H,11-12,16-17H2,1H3/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259452 ((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-methyl-ph...) Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)=C(C2)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:26,TLB:26:24:7:3.4.2,THB:45:3:7:8.24.25,9:8:7:3.4.2,(12.06,-12.12,;11.66,-10.63,;13.38,-10.97,;13.92,-9.5,;12.81,-10.12,;11,-9.79,;9.51,-10.19,;10.46,-11.26,;10.28,-8.29,;8.74,-8.23,;8.02,-6.87,;7.92,-9.53,;6.38,-9.48,;5.57,-10.78,;6.29,-12.13,;5.48,-13.44,;3.94,-13.39,;3.21,-12.02,;1.68,-11.97,;4.03,-10.72,;3.31,-9.36,;8.64,-10.89,;8.59,-12.43,;9.95,-11.71,;11.4,-7.93,;11.93,-8.91,;12.23,-7.52,;13.77,-7.53,;14.54,-6.19,;13.76,-4.86,;14.53,-3.52,;16.07,-3.51,;16.83,-2.18,;18.37,-2.17,;19.14,-.83,;18.37,.48,;16.83,.48,;19.12,1.81,;20.67,1.83,;21.43,3.17,;21.45,.5,;20.68,-.83,;21.45,-2.17,;12.22,-4.87,;11.46,-6.2,;15.22,-8.67,;16.58,-9.39,;15.16,-7.14,)| Show InChI InChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259464 ((1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4| Show InChI InChI=1S/C37H41Cl2N3O4/c1-22-16-32(38)36(33(39)17-22)46-15-14-45-30-12-8-26(9-13-30)31-18-28-20-41(25(4)43)21-34(40-28)35(31)37(44)42(29-10-11-29)19-27-7-5-6-23(2)24(27)3/h5-9,12-13,16-17,28-29,34,40H,10-11,14-15,18-21H2,1-4H3/t28-,34-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259432 ((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r,wU:22.31,wD:26.30,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25,(20.64,-1.86,;21.41,-.53,;20.63,.81,;21.4,2.14,;20.62,3.47,;19.07,3.45,;18.32,2.12,;19.09,.81,;18.32,-.53,;16.78,-.54,;16.02,-1.87,;14.48,-1.88,;13.71,-3.22,;12.17,-3.23,;11.41,-4.56,;12.18,-5.9,;11.42,-7.23,;9.88,-7.23,;9.1,-5.91,;9.86,-4.57,;9.2,-7.98,;7.92,-7.99,;8.64,-9.5,;10.45,-9.83,;11.56,-9.2,;11.02,-10.68,;9.3,-10.34,;9.6,-8.91,;8.11,-10.96,;12.86,-8.38,;14.23,-9.1,;12.8,-6.84,;6.38,-7.93,;5.66,-6.57,;5.57,-9.24,;4.03,-9.18,;3.21,-10.49,;3.94,-11.84,;3.13,-13.14,;1.58,-13.09,;.86,-11.73,;-.68,-11.67,;1.68,-10.43,;.96,-9.06,;6.29,-10.6,;6.24,-12.14,;7.6,-11.42,)| Show InChI InChI=1S/C37H41Cl2N3O5/c1-24(43)41-21-28-19-31(25-11-15-30(16-12-25)47-18-6-17-46-23-27-7-3-4-10-34(27)45-2)35(33(22-41)40-28)37(44)42(29-13-14-29)20-26-8-5-9-32(38)36(26)39/h3-5,7-12,15-16,28-29,33,40H,6,13-14,17-23H2,1-2H3/t28-,33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259431 ((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(C)c1C)C1CC1 |r,wU:22.31,wD:26.30,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25,(20.07,-.99,;20.84,.34,;20.06,1.68,;20.83,3.01,;20.05,4.34,;18.5,4.32,;17.75,2.99,;18.52,1.68,;17.75,.34,;16.21,.33,;15.45,-1,;13.91,-1.01,;13.14,-2.35,;11.6,-2.35,;10.84,-3.69,;11.61,-5.02,;10.85,-6.36,;9.31,-6.36,;8.53,-5.04,;9.29,-3.7,;8.43,-7.11,;7.35,-7.12,;8.07,-8.63,;9.88,-8.96,;10.99,-8.33,;10.45,-9.8,;8.73,-9.46,;9.08,-8.04,;7.54,-10.09,;12.29,-7.51,;13.66,-8.22,;12.23,-5.97,;5.82,-7.06,;5.09,-5.7,;5,-8.37,;3.46,-8.31,;2.64,-9.62,;3.37,-10.97,;2.56,-12.27,;1.01,-12.22,;.29,-10.86,;-1.25,-10.8,;1.11,-9.55,;.39,-8.19,;5.72,-9.73,;5.67,-11.26,;7.03,-10.54,)| Show InChI InChI=1S/C39H47N3O5/c1-26-9-7-11-30(27(26)2)22-42(33-15-16-33)39(44)38-35(21-32-23-41(28(3)43)24-36(38)40-32)29-13-17-34(18-14-29)47-20-8-19-46-25-31-10-5-6-12-37(31)45-4/h5-7,9-14,17-18,32-33,36,40H,8,15-16,19-25H2,1-4H3/t32-,36-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259444 ((1R,5S)-3-Acetyl-7-{4-[3-(3-chloro-2,6-difluoro-ph...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(Cl)c2F)cc1 |r,c:7| Show InChI InChI=1S/C35H34Cl3F2N3O3/c1-20(44)42-18-24-16-26(22-9-7-21(8-10-22)4-3-15-46-34-29(39)14-13-28(37)33(34)40)31(30(19-42)41-24)35(45)43(25-11-12-25)17-23-5-2-6-27(36)32(23)38/h2,5-10,13-14,24-25,30,41H,3-4,11-12,15-19H2,1H3/t24-,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259445 ((1R,5S)-3-Acetyl-7-{4-[3-(2-chloro-3,6-difluoro-ph...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(15.07,-12.49,;13.7,-11.78,;13.64,-10.24,;12.4,-12.6,;11.86,-14.07,;10.14,-13.73,;10.53,-12.41,;10.07,-11.42,;8.76,-11.39,;9.48,-12.9,;11.29,-13.23,;8.95,-14.36,;7.22,-11.33,;6.5,-9.97,;6.41,-12.64,;4.87,-12.58,;4.05,-13.89,;4.78,-15.24,;3.97,-16.54,;2.42,-16.49,;1.7,-15.13,;.16,-15.07,;2.52,-13.82,;1.8,-12.46,;7.13,-14,;7.08,-15.53,;8.44,-14.81,;10.72,-10.63,;12.26,-10.63,;13.02,-9.29,;12.25,-7.96,;13.01,-6.62,;14.55,-6.62,;15.32,-5.28,;16.86,-5.27,;17.62,-3.94,;19.17,-3.94,;19.94,-5.27,;19.93,-2.61,;19.16,-1.28,;17.61,-1.3,;16.83,.03,;16.85,-2.62,;15.31,-2.63,;10.7,-7.97,;9.94,-9.31,)| Show InChI InChI=1S/C35H34Cl3F2N3O3/c1-20(44)42-18-24-16-26(22-9-7-21(8-10-22)4-3-15-46-34-29(40)14-13-28(39)33(34)38)31(30(19-42)41-24)35(45)43(25-11-12-25)17-23-5-2-6-27(36)32(23)37/h2,5-10,13-14,24-25,30,41H,3-4,11-12,15-19H2,1H3/t24-,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184006 (US9150566, 43) Show SMILES Cc1ccc(c(c1)C(=O)N1CCOC[C@H]1Cc1cccc(c1)-c1nccs1)-n1nccn1 Show InChI InChI=1S/C24H23N5O2S/c1-17-5-6-22(29-26-7-8-27-29)21(13-17)24(30)28-10-11-31-16-20(28)15-18-3-2-4-19(14-18)23-25-9-12-32-23/h2-9,12-14,20H,10-11,15-16H2,1H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259457 ((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-3,4-dimethy...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)c(C)c2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.25,-9.56,;12.89,-8.85,;12.82,-7.31,;11.58,-9.67,;11.04,-11.14,;9.33,-10.8,;9.78,-9.61,;9.2,-8.4,;7.95,-8.46,;8.66,-9.96,;10.47,-10.29,;8.13,-11.43,;6.41,-8.4,;5.69,-7.04,;5.59,-9.71,;4.05,-9.65,;3.23,-10.95,;3.96,-12.3,;3.15,-13.61,;1.6,-13.56,;.88,-12.2,;-.66,-12.14,;1.7,-10.89,;.98,-9.53,;6.31,-11.07,;6.26,-12.6,;7.62,-11.88,;9.9,-7.7,;11.44,-7.7,;12.21,-6.36,;11.43,-5.03,;12.2,-3.69,;13.74,-3.68,;14.5,-2.35,;16.04,-2.34,;16.8,-1,;18.35,-1.01,;19.12,-2.34,;19.12,.33,;18.34,1.65,;19.1,3,;16.79,1.64,;16.01,2.96,;16.04,.31,;14.5,.3,;9.88,-5.04,;9.12,-6.37,)| Show InChI InChI=1S/C36H37Cl4N3O4/c1-20-15-30(38)35(33(39)21(20)2)47-14-13-46-27-11-7-23(8-12-27)28-16-25-18-42(22(3)44)19-31(41-25)32(28)36(45)43(26-9-10-26)17-24-5-4-6-29(37)34(24)40/h4-8,11-12,15,25-26,31,41H,9-10,13-14,16-19H2,1-3H3/t25-,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM183960 (US9150566, Ref. 4) Show SMILES Cc1ccc(c(c1)C(=O)N1CCCC[C@H]1Cc1cccc(c1)-n1nccn1)-n1nccn1 |r| Show InChI InChI=1S/C24H25N7O/c1-18-8-9-23(31-27-12-13-28-31)22(15-18)24(32)29-14-3-2-6-20(29)16-19-5-4-7-21(17-19)30-25-10-11-26-30/h4-5,7-13,15,17,20H,2-3,6,14,16H2,1H3/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259456 ((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-3,6-difluoro-ph...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2Cl)cc1 |r,c:7| Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(39)12-11-27(38)32(33)37)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259453 ((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-fluoro-ph...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(F)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(17.22,-10.23,;15.86,-9.52,;15.8,-7.98,;14.56,-10.34,;14.02,-11.81,;12.3,-11.47,;12.75,-10.08,;12.22,-9.1,;10.92,-9.13,;11.64,-10.63,;13.45,-10.96,;11.1,-12.1,;9.38,-9.07,;8.66,-7.71,;8.56,-10.38,;7.02,-10.32,;6.2,-11.63,;6.93,-12.97,;6.12,-14.28,;4.58,-14.23,;3.85,-12.87,;2.31,-12.81,;4.67,-11.56,;3.95,-10.2,;9.28,-11.74,;9.23,-13.27,;10.59,-12.55,;12.87,-8.37,;14.41,-8.37,;15.18,-7.03,;14.4,-5.7,;15.17,-4.36,;16.71,-4.35,;17.47,-3.02,;19.01,-3.01,;19.78,-1.67,;19.01,-.36,;17.47,-.36,;19.77,.97,;21.31,.99,;22.07,2.33,;22.09,-.34,;21.33,-1.67,;22.1,-3.01,;12.86,-5.71,;12.1,-7.04,)| Show InChI InChI=1S/C34H32Cl4FN3O4/c1-19(43)41-17-23-15-26(20-5-9-25(10-6-20)45-11-12-46-33-28(36)13-22(39)14-29(33)37)31(30(18-41)40-23)34(44)42(24-7-8-24)16-21-3-2-4-27(35)32(21)38/h2-6,9-10,13-14,23-24,30,40H,7-8,11-12,15-18H2,1H3/t23-,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259465 ((1R,5S)-7-{4-[3-(2-Chloro-3,6-difluoro-phenoxy)-pr...) Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,wU:19.27,wD:23.26,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(15.78,2.08,;16.56,.76,;18.11,.78,;18.88,-.55,;18.12,-1.88,;18.89,-3.22,;16.57,-1.88,;15.81,-3.22,;14.27,-3.23,;13.5,-4.56,;11.96,-4.57,;11.2,-5.91,;11.97,-7.24,;11.21,-8.58,;9.67,-8.58,;8.89,-7.25,;9.65,-5.92,;8.9,-9.91,;7.71,-9.34,;8.43,-10.84,;10.24,-11.17,;11.35,-10.55,;10.81,-12.02,;9.09,-11.68,;9.43,-10.43,;7.9,-12.31,;6.17,-9.28,;5.45,-7.92,;5.36,-10.59,;3.82,-10.53,;3,-11.83,;3.73,-13.18,;2.92,-14.49,;1.37,-14.44,;.65,-13.08,;-.89,-13.02,;1.47,-11.77,;.75,-10.41,;6.08,-11.95,;6.03,-13.48,;7.39,-12.76,;15.8,-.57,;14.26,-.57,)| Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM50311803 ((1S,5S)-7-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...) Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CNC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18| Show InChI InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				Bioorg Med Chem Lett 19: 6762-5 (2009) Article DOI: 10.1016/j.bmcl.2009.09.104 BindingDB Entry DOI: 10.7270/Q23F4PRP
					More data for this Ligand-Target Pair				3D Structure (docked)
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184041 (US9150566, 79) Show SMILES Cc1cc(C(=O)N2CCOC[C@H]2Cc2ccc(C)c(c2)-c2ncon2)c(cc1C)-n1nccn1 Show InChI InChI=1S/C25H26N6O3/c1-16-4-5-19(13-21(16)24-26-15-34-29-24)12-20-14-33-9-8-30(20)25(32)22-10-17(2)18(3)11-23(22)31-27-6-7-28-31/h4-7,10-11,13,15,20H,8-9,12,14H2,1-3H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM257871 (US9493446, 340) Show SMILES COc1c(F)cccc1-c1nc(no1)[C@@H]1CCCN1C(=O)c1cc(C)c(C)cc1-n1nccn1 Show InChI InChI=1S/C24H23FN6O3/c1-14-12-17(20(13-15(14)2)31-26-9-10-27-31)24(32)30-11-5-8-19(30)22-28-23(34-29-22)16-6-4-7-18(25)21(16)33-3/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH: water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaH...				US Patent US9493446 (2016) BindingDB Entry DOI: 10.7270/Q2DR2TD0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259443 ((1R,5S)-3-Acetyl-7-{4-[3-(2,3,6-trifluoro-phenoxy)...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.55,-11.37,;13.19,-10.65,;13.13,-9.11,;11.89,-11.47,;11.35,-12.95,;9.63,-12.61,;10.13,-11.36,;9.44,-10.84,;8.25,-10.26,;8.97,-11.77,;10.78,-12.1,;8.43,-13.24,;6.71,-10.2,;5.99,-8.84,;5.89,-11.51,;4.35,-11.45,;3.54,-12.76,;4.26,-14.11,;3.45,-15.41,;1.91,-15.36,;1.18,-14,;-.35,-13.94,;2,-12.7,;1.28,-11.33,;6.61,-12.87,;6.56,-14.41,;7.92,-13.69,;10.2,-9.5,;11.74,-9.5,;12.51,-8.17,;11.73,-6.83,;12.5,-5.5,;14.04,-5.49,;14.8,-4.15,;16.34,-4.15,;17.11,-2.81,;18.66,-2.81,;19.43,-4.14,;19.42,-1.48,;18.64,-.15,;17.09,-.17,;16.31,1.16,;16.34,-1.49,;14.8,-1.5,;10.19,-6.84,;9.43,-8.18,)| Show InChI InChI=1S/C35H34Cl2F3N3O3/c1-20(44)42-18-24-16-26(22-9-7-21(8-10-22)4-3-15-46-34-29(39)14-13-28(38)33(34)40)31(30(19-42)41-24)35(45)43(25-11-12-25)17-23-5-2-6-27(36)32(23)37/h2,5-10,13-14,24-25,30,41H,3-4,11-12,15-19H2,1H3/t24-,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50311806 ((1S,5S)-7-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...) Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(C[C@H]3COC[C@H]2N3)c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)c1C |r,t:15| Show InChI InChI=1S/C35H37ClF2N2O4/c1-21-24(6-3-7-31(21)42-2)18-40(26-12-13-26)35(41)32-27(17-25-19-43-20-30(32)39-25)23-10-8-22(9-11-23)5-4-16-44-34-29(38)15-14-28(37)33(34)36/h3,6-11,14-15,25-26,30,39H,4-5,12-13,16-20H2,1-2H3/t25-,30+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.490	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				Bioorg Med Chem Lett 19: 6762-5 (2009) Article DOI: 10.1016/j.bmcl.2009.09.104 BindingDB Entry DOI: 10.7270/Q23F4PRP
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM257862 (US9493446, 331) Show SMILES CCOc1ncccc1-c1nc(no1)[C@@H]1CCCN1C(=O)c1cc(C)c(C)cc1-n1nccn1 Show InChI InChI=1S/C24H25N7O3/c1-4-33-22-17(7-5-9-25-22)23-28-21(29-34-23)19-8-6-12-30(19)24(32)18-13-15(2)16(3)14-20(18)31-26-10-11-27-31/h5,7,9-11,13-14,19H,4,6,8,12H2,1-3H3/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH: water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaH...				US Patent US9493446 (2016) BindingDB Entry DOI: 10.7270/Q2DR2TD0
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM183962 (US9150566, Ref. 2) Show SMILES Cc1ccc(c(c1)C(=O)N1CCC[C@H]1Cc1cccc(c1)-n1nccn1)-n1nccn1 |r| Show InChI InChI=1S/C23H23N7O/c1-17-7-8-22(30-26-11-12-27-30)21(14-17)23(31)28-13-3-6-19(28)15-18-4-2-5-20(16-18)29-24-9-10-25-29/h2,4-5,7-12,14,16,19H,3,6,13,15H2,1H3/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184009 (US9150566, 46) Show SMILES O=C(N1CCOC[C@H]1Cc1cccc(c1)-c1cccs1)c1ccccc1-n1nccn1 Show InChI InChI=1S/C24H22N4O2S/c29-24(21-7-1-2-8-22(21)28-25-10-11-26-28)27-12-13-30-17-20(27)16-18-5-3-6-19(15-18)23-9-4-14-31-23/h1-11,14-15,20H,12-13,16-17H2/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM183973 (US9150566, 10) Show SMILES COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1cccs1 Show InChI InChI=1S/C25H24N4O3S/c1-31-23-9-8-18(16-21(23)24-7-4-14-33-24)15-19-17-32-13-12-28(19)25(30)20-5-2-3-6-22(20)29-26-10-11-27-29/h2-11,14,16,19H,12-13,15,17H2,1H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335172 (US11040966, Example 6.131 | US9732075, Example 6.1...) Show SMILES COc1ccc(c(c1)C(=O)N1CC(=C)C[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1)-n1nccn1 Show InChI InChI=1S/C23H21ClN6O2/c1-13-10-20(22-27-18-6-5-17(24)14(2)21(18)28-22)29(12-13)23(31)16-11-15(32-3)4-7-19(16)30-25-8-9-26-30/h4-9,11,20H,1,10,12H2,2-3H3,(H,27,28)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335161 (US11040966, Example 6.121 | US9732075, Example 6.1...) Show SMILES COc1cccc(c1)-c1sc(C)nc1C(=O)N1CC(=C)C[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1 Show InChI InChI=1S/C25H23ClN4O2S/c1-13-10-20(24-28-19-9-8-18(26)14(2)21(19)29-24)30(12-13)25(31)22-23(33-15(3)27-22)16-6-5-7-17(11-16)32-4/h5-9,11,20H,1,10,12H2,2-4H3,(H,28,29)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50311799 ((1R,5R)-3-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...) Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18,TLB:14:17:24:20.21,THB:25:18:24:20.21| Show InChI InChI=1S/C33H31Cl3F2N2O2/c34-25-5-1-4-21(30(25)35)18-40(23-11-12-23)33(41)29-24(17-22-10-15-28(29)39-22)20-8-6-19(7-9-20)3-2-16-42-32-27(38)14-13-26(37)31(32)36/h1,4-9,13-14,22-23,28,39H,2-3,10-12,15-18H2/t22-,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				Bioorg Med Chem Lett 19: 6762-5 (2009) Article DOI: 10.1016/j.bmcl.2009.09.104 BindingDB Entry DOI: 10.7270/Q23F4PRP
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50259458 ((rac)-(1RS,5SR)-7-{4-[3-(2-Bromo-5-fluoro-phenoxy)...) Show SMILES NC(=O)CCCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1Cl)C1CC1)c1ccc(CCCOc2cc(Cl)ccc2Br)cc1 |c:12,TLB:31:12:16:8.15.9,6:8:16:13.12.11,THB:17:13:16:8.15.9,(20.78,-8.86,;19.41,-8.14,;19.35,-6.6,;18.11,-8.96,;16.75,-8.25,;15.45,-9.07,;14.08,-8.36,;14.02,-6.82,;12.78,-9.18,;12.24,-10.65,;10.52,-10.31,;11,-8.86,;10.42,-7.98,;9.14,-7.97,;9.86,-9.47,;11.67,-9.8,;9.33,-10.94,;7.6,-7.91,;6.88,-6.55,;6.79,-9.21,;5.25,-9.16,;4.43,-10.46,;5.16,-11.81,;4.35,-13.12,;2.8,-13.07,;2.08,-11.7,;2.9,-10.4,;2.13,-9.07,;7.51,-10.58,;7.46,-12.11,;8.82,-11.39,;11.1,-7.21,;12.64,-7.21,;13.4,-5.87,;12.63,-4.54,;13.39,-3.2,;14.93,-3.19,;15.7,-1.86,;17.24,-1.85,;18,-.51,;19.55,-.52,;20.31,.82,;21.85,.82,;19.54,2.14,;17.99,2.13,;17.23,.8,;15.69,.79,;11.08,-4.55,;10.32,-5.88,)| Show InChI InChI=1S/C38H41BrCl2N4O4/c39-31-17-14-27(40)19-34(31)49-18-4-5-24-10-12-25(13-11-24)30-20-28-22-44(36(47)9-3-8-35(42)46)23-33(43-28)37(30)38(48)45(29-15-16-29)21-26-6-1-2-7-32(26)41/h1-2,6-7,10-14,17,19,28-29,33,43H,3-5,8-9,15-16,18,20-23H2,(H2,42,46)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259459 ((rac)-(1RS,5SR)-3-(3-Carbamoyl-propionyl)-7-{4-[3-...) Show SMILES NC(=O)CCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 |c:11,TLB:5:7:15:12.11.10,30:11:15:7.14.8,THB:16:12:15:7.14.8| Show InChI InChI=1S/C37H38ClF3N4O4/c38-28-6-2-1-5-24(28)19-45(26-11-12-26)37(48)34-27(18-25-20-44(21-31(34)43-25)33(47)16-15-32(42)46)23-9-7-22(8-10-23)4-3-17-49-36-30(40)14-13-29(39)35(36)41/h1-2,5-10,13-14,25-26,31,43H,3-4,11-12,15-21H2,(H2,42,46)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (docked)
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335171 (US11040966, Example 6.130 | US9732075, Example 6.1...) Show SMILES Cc1cc(C(=O)N2CC(=C)C[C@H]2c2nc3ccc(Cl)c(C)c3[nH]2)c(cc1C)-n1nccn1 Show InChI InChI=1S/C24H23ClN6O/c1-13-9-21(23-28-19-6-5-18(25)16(4)22(19)29-23)30(12-13)24(32)17-10-14(2)15(3)11-20(17)31-26-7-8-27-31/h5-8,10-11,21H,1,9,12H2,2-4H3,(H,28,29)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17950 ((2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethyle...) Show SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC |r| Show InChI InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair				3D Structure (crystal)
Orexin receptor type 2 (Homo sapiens (Human))	BDBM240186 (US9403813, 91) Show SMILES CCOc1ncccc1-c1nc(no1)[C@@H]1CCN1C(=O)c1cc(C)c(C)cc1-n1nccn1 Show InChI InChI=1S/C23H23N7O3/c1-4-32-21-16(6-5-8-24-21)22-27-20(28-33-22)18-7-11-29(18)23(31)17-12-14(2)15(3)13-19(17)30-25-9-10-26-30/h5-6,8-10,12-13,18H,4,7,11H2,1-3H3/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9403813 (2016) BindingDB Entry DOI: 10.7270/Q2QF8RS2
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335162 (US11040966, Example 6.122 | US9732075, Example 6.1...) Show SMILES Cc1nc(C(=O)N2CC(=C)C[C@H]2c2nc3ccc(Cl)c(C)c3[nH]2)c(s1)-c1cccc(C)c1 Show InChI InChI=1S/C25H23ClN4OS/c1-13-6-5-7-17(10-13)23-22(27-16(4)32-23)25(31)30-12-14(2)11-20(30)24-28-19-9-8-18(26)15(3)21(19)29-24/h5-10,20H,2,11-12H2,1,3-4H3,(H,28,29)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM240183 (US9403813, 88) Show SMILES COc1cc(C(=O)N2CC[C@H]2c2noc(n2)-c2cccc(F)c2OC)c(cc1C)-n1nccn1 Show InChI InChI=1S/C23H21FN6O4/c1-13-11-18(30-25-8-9-26-30)15(12-19(13)32-2)23(31)29-10-7-17(29)21-27-22(34-28-21)14-5-4-6-16(24)20(14)33-3/h4-6,8-9,11-12,17H,7,10H2,1-3H3/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9403813 (2016) BindingDB Entry DOI: 10.7270/Q2QF8RS2
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335180 ((4,5-Dimethyl-2-[1,2,3]triazol-2-yl-phenyl)-[(S)-2...) Show SMILES COc1ccc2nc([nH]c2c1)[C@@H]1CC(=C)CN1C(=O)c1cc(C)c(C)cc1-n1nccn1 Show InChI InChI=1S/C24H24N6O2/c1-14-9-22(23-27-19-6-5-17(32-4)12-20(19)28-23)29(13-14)24(31)18-10-15(2)16(3)11-21(18)30-25-7-8-26-30/h5-8,10-12,22H,1,9,13H2,2-4H3,(H,27,28)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335160 (US11040966, Example 6.120 | US9732075, Example 6.1...) Show SMILES Cc1nc(C(=O)N2CC(=C)C[C@H]2c2nc3ccc(Cl)c(C)c3[nH]2)c(s1)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H20ClF3N4OS/c1-12-9-19(23-31-18-8-7-17(26)13(2)20(18)32-23)33(11-12)24(34)21-22(35-14(3)30-21)15-5-4-6-16(10-15)25(27,28)29/h4-8,10,19H,1,9,11H2,2-3H3,(H,31,32)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM334712 (US11040966, Example 4.70 | US9732075, Example 4.70...) Show SMILES C[C@H]1CCN([C@@H]1c1nc2c(C)c(Cl)ccc2[nH]1)C(=O)c1nc(C)sc1-c1ccc(F)cc1 Show InChI InChI=1S/C24H22ClFN4OS/c1-12-10-11-30(21(12)23-28-18-9-8-17(25)13(2)19(18)29-23)24(31)20-22(32-14(3)27-20)15-4-6-16(26)7-5-15/h4-9,12,21H,10-11H2,1-3H3,(H,28,29)/t12-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259433 ((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...) Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(OC)c1C)C1CC1)=C(C2)c1ccc(OCCCOCc2ccccc2OC)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:27,TLB:27:25:7:3.4.2,THB:47:3:7:8.25.26,9:8:7:3.4.2,(8.96,-14.22,;8.96,-12.68,;10.68,-13.02,;11.22,-11.55,;10.11,-12.18,;8.3,-11.85,;6.76,-11.85,;7.76,-13.31,;7.58,-10.34,;6.04,-10.28,;5.32,-8.92,;5.22,-11.59,;3.68,-11.53,;2.87,-12.84,;3.6,-14.19,;2.78,-15.49,;1.24,-15.44,;.52,-14.08,;-1.02,-14.02,;-1.74,-12.66,;1.33,-12.77,;.62,-11.41,;5.94,-12.95,;5.89,-14.48,;7.25,-13.76,;8.55,-10.03,;9.19,-11.19,;9.53,-9.58,;11.07,-9.58,;11.84,-8.24,;11.07,-6.91,;11.83,-5.57,;13.37,-5.57,;14.13,-4.23,;15.67,-4.22,;16.44,-2.89,;17.98,-2.88,;18.74,-1.54,;17.97,-.23,;18.73,1.1,;20.28,1.12,;21.05,-.21,;20.29,-1.54,;21.06,-2.88,;20.29,-4.21,;9.52,-6.92,;8.76,-8.26,;12.52,-10.73,;13.88,-11.44,;12.46,-9.19,)| Show InChI InChI=1S/C39H47N3O6/c1-26-29(10-7-12-36(26)45-3)22-42(32-15-16-32)39(44)38-34(21-31-23-41(27(2)43)24-35(38)40-31)28-13-17-33(18-14-28)48-20-8-19-47-25-30-9-5-6-11-37(30)46-4/h5-7,9-14,17-18,31-32,35,40H,8,15-16,19-25H2,1-4H3/t31-,35-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.620	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259461 ((1R,5S)-7-{2-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...) Show SMILES Cc1cc(Cl)c(OCCOc2ncc(s2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,wU:17.25,wD:21.24,t:16,(14.59,4.14,;14.18,2.66,;15.26,1.56,;14.85,.08,;15.93,-1.02,;13.36,-.31,;12.95,-1.79,;14.03,-2.89,;13.63,-4.37,;14.71,-5.47,;14.3,-6.95,;15.26,-8.16,;14.41,-9.44,;12.93,-9.03,;12.86,-7.5,;11.75,-9.5,;10.53,-9.42,;11.25,-10.93,;13.06,-11.26,;14.17,-10.63,;13.63,-12.11,;11.92,-11.76,;12.51,-10.38,;10.72,-12.39,;9,-9.36,;8.27,-8,;8.18,-10.67,;6.64,-10.61,;5.82,-11.92,;6.55,-13.27,;5.74,-14.57,;4.19,-14.52,;3.47,-13.16,;1.93,-13.1,;4.29,-11.86,;3.57,-10.49,;8.9,-12.03,;8.85,-13.57,;10.21,-12.84,;12.28,.78,;10.79,.39,;12.68,2.26,)| Show InChI InChI=1S/C32H36Cl2N4O3S/c1-18-11-25(33)30(26(34)12-18)40-9-10-41-32-36-16-28(42-32)24-13-22-14-35-15-27(37-22)29(24)31(39)38(23-7-8-23)17-21-6-4-5-19(2)20(21)3/h4-6,11-12,16,22-23,27,35,37H,7-10,13-15,17H2,1-3H3/t22-,27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50311801 ((1S,5S)-7-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...) Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3COC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18| Show InChI InChI=1S/C33H31Cl3F2N2O3/c34-25-5-1-4-21(30(25)35)16-40(23-10-11-23)33(41)29-24(15-22-17-42-18-28(29)39-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39H,2-3,10-11,14-18H2/t22-,28+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				Bioorg Med Chem Lett 19: 6762-5 (2009) Article DOI: 10.1016/j.bmcl.2009.09.104 BindingDB Entry DOI: 10.7270/Q23F4PRP
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184022 (US9150566, 60) Show SMILES COc1ccc(C[C@@H]2COCCN2C(=O)c2ccc(C)cc2-n2nccn2)cc1-c1ncon1 Show InChI InChI=1S/C24H24N6O4/c1-16-3-5-19(21(11-16)30-26-7-8-27-30)24(31)29-9-10-33-14-18(29)12-17-4-6-22(32-2)20(13-17)23-25-15-34-28-23/h3-8,11,13,15,18H,9-10,12,14H2,1-2H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335151 (US11040966, Example 6.112 | US9732075, Example 6.1...) Show SMILES Cc1nc(C(=O)N2CC(=C)C[C@H]2c2nc3cccc(C)c3[nH]2)c(s1)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C25H21F3N4OS/c1-13-10-19(23-30-18-9-4-6-14(2)20(18)31-23)32(12-13)24(33)21-22(34-15(3)29-21)16-7-5-8-17(11-16)25(26,27)28/h4-9,11,19H,1,10,12H2,2-3H3,(H,30,31)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335153 (US11040966, Example 6.114 | US9732075, Example 6.1...) Show SMILES COc1cccc(c1)-c1sc(C)nc1C(=O)N1CC(=C)C[C@H]1c1nc2cccc(C)c2[nH]1 Show InChI InChI=1S/C25H24N4O2S/c1-14-11-20(24-27-19-10-5-7-15(2)21(19)28-24)29(13-14)25(30)22-23(32-16(3)26-22)17-8-6-9-18(12-17)31-4/h5-10,12,20H,1,11,13H2,2-4H3,(H,27,28)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184065 (US9150566, 103) Show SMILES Cc1cc(c(cc1Cl)C(=O)N1CCOC[C@H]1Cc1cccc(c1)-n1nccn1)-n1nccn1 Show InChI InChI=1S/C23H22ClN7O2/c1-16-11-22(31-27-7-8-28-31)20(14-21(16)24)23(32)29-9-10-33-15-19(29)13-17-3-2-4-18(12-17)30-25-5-6-26-30/h2-8,11-12,14,19H,9-10,13,15H2,1H3/t19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184020 (US9150566, 58) Show SMILES COc1ccc(C[C@@H]2COCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1-c1ncon1 Show InChI InChI=1S/C24H24N6O4/c1-16-3-5-21(30-26-7-8-27-30)19(11-16)24(31)29-9-10-33-14-18(29)12-17-4-6-22(32-2)20(13-17)23-25-15-34-28-23/h3-8,11,13,15,18H,9-10,12,14H2,1-2H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM334620 (US11040966, Example 3.41 | US9732075, Example 3.41...) Show SMILES CO[C@@H]1C[C@H](N(C1)C(=O)c1nc(sc1-c1cccc(Cl)c1)N(C)C)c1nc2ccc(Cl)c(C)c2[nH]1 Show InChI InChI=1S/C25H25Cl2N5O2S/c1-13-17(27)8-9-18-20(13)29-23(28-18)19-11-16(34-4)12-32(19)24(33)21-22(35-25(30-21)31(2)3)14-6-5-7-15(26)10-14/h5-10,16,19H,11-12H2,1-4H3,(H,28,29)/t16-,19+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM184090 (US9150566, 128) Show SMILES Cc1cc(C(=O)N2CCOC[C@H]2Cc2cc(ccc2F)-n2nccn2)c(cc1C)-n1nccn1 Show InChI InChI=1S/C24H24FN7O2/c1-16-11-21(23(12-17(16)2)32-28-7-8-29-32)24(33)30-9-10-34-15-20(30)14-18-13-19(3-4-22(18)25)31-26-5-6-27-31/h3-8,11-13,20H,9-10,14-15H2,1-2H3/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9150566 (2015) BindingDB Entry DOI: 10.7270/Q2M32TJ3
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50108622 (CHEMBL3597964 | US9403813, 111) Show SMILES COc1cc(C(=O)N2CC[C@H]2c2noc(n2)-c2cccc(Cl)c2OC)c(cc1C)-n1nccn1 |r| Show InChI InChI=1S/C23H21ClN6O4/c1-13-11-18(30-25-8-9-26-30)15(12-19(13)32-2)23(31)29-10-7-17(29)21-27-22(34-28-21)14-5-4-6-16(24)20(14)33-3/h4-6,8-9,11-12,17H,7,10H2,1-3H3/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9403813 (2016) BindingDB Entry DOI: 10.7270/Q2QF8RS2
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM335163 (US11040966, Example 6.123 | US9732075, Example 6.1...) Show SMILES Cc1nc(C(=O)N2CC(=C)C[C@H]2c2nc3ccc(Cl)c(C)c3[nH]2)c(s1)-c1cccc(Br)c1 Show InChI InChI=1S/C24H20BrClN4OS/c1-12-9-19(23-28-18-8-7-17(26)13(2)20(18)29-23)30(11-12)24(31)21-22(32-14(3)27-21)15-5-4-6-16(25)10-15/h4-8,10,19H,1,9,11H2,2-3H3,(H,28,29)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
IDORSIA PHARMACEUTICALS LTD US Patent					Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...				US Patent US9732075 (2017) BindingDB Entry DOI: 10.7270/Q29P33S0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50311809 (4-(4-(3-(2-chloro-3,6-difluorophenoxy)propyl)pheny...) Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(C[C@H]3CC[C@H]2N3)c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)c1C |r,t:15,TLB:22:15:21:19.18,THB:12:14:21:19.18| Show InChI InChI=1S/C35H37ClF2N2O3/c1-21-24(6-3-7-31(21)42-2)20-40(26-13-14-26)35(41)32-27(19-25-12-17-30(32)39-25)23-10-8-22(9-11-23)5-4-18-43-34-29(38)16-15-28(37)33(34)36/h3,6-11,15-16,25-26,30,39H,4-5,12-14,17-20H2,1-2H3/t25-,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of human rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				Bioorg Med Chem Lett 19: 6762-5 (2009) Article DOI: 10.1016/j.bmcl.2009.09.104 BindingDB Entry DOI: 10.7270/Q23F4PRP
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259428 ((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1ccccc1Cl)C1CC1 |r,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25| Show InChI InChI=1S/C37H42ClN3O5/c1-25(42)40-22-29-20-32(26-12-16-31(17-13-26)46-19-7-18-45-24-28-9-4-6-11-35(28)44-2)36(34(23-40)39-29)37(43)41(30-14-15-30)21-27-8-3-5-10-33(27)38/h3-6,8-13,16-17,29-30,34,39H,7,14-15,18-24H2,1-2H3/t29-,34-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.770	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay				J Med Chem 52: 3689-702 (2009) Article DOI: 10.1021/jm900022f BindingDB Entry DOI: 10.7270/Q2PC3391
					More data for this Ligand-Target Pair

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