Compile Data Set for Download or QSAR

Found 1249 hits with Last Name = 'weller' 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
Urotensin-2 receptor (Homo sapiens (Human))	BDBM86516 (ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by PDSP Ki Database									J Pharmacol Exp Ther 311: 204-12 (2004) Article DOI: 10.1124/jpet.104.068320 BindingDB Entry DOI: 10.7270/Q2H993RW
					More data for this Ligand-Target Pair
Urotensin-2 receptor (RAT)	BDBM86516 (ETPDCFWKYCV | Human U-II | L-Ala-Gly-L-Thr-L-Ala-L...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(O)=O Show InChI InChI=1S/C62H86N14O17S2/c1-31(2)50(62(92)93)76-60(90)47(30-95)74-56(86)43(24-36-18-20-38(78)21-19-36)70-54(84)41(17-11-12-22-63)68-57(87)44(25-37-27-65-40-16-10-9-15-39(37)40)72-55(85)42(23-35-13-7-6-8-14-35)71-59(89)46(29-94)73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78,94-95H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	6.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by PDSP Ki Database									J Pharmacol Exp Ther 311: 204-12 (2004) Article DOI: 10.1124/jpet.104.068320 BindingDB Entry DOI: 10.7270/Q2H993RW
					More data for this Ligand-Target Pair
Urotensin-2 receptor (RAT)	BDBM50302272 (1-(2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl)-3-(2...) Show SMILES Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1 Show InChI InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.48E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by PDSP Ki Database									J Pharmacol Exp Ther 311: 204-12 (2004) Article DOI: 10.1124/jpet.104.068320 BindingDB Entry DOI: 10.7270/Q2H993RW
					More data for this Ligand-Target Pair
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
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))	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))	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)
Endothelin receptor type B (Homo sapiens (Human))	BDBM50395673 (CHEMBL2165327) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-168-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(70)161/h11-19,37-38,43-48,53,55-70,79-82,109,131-132H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t46-,47+,48+,53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,79-,80-,81-,82-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.208	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					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)
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)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395625 (CHEMBL2165339) Show SMILES CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 Show InChI InChI=1S/C20H22Br2N6O4S/c1-2-3-8-27-33(29,30)28-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)31-9-10-32-20-23-11-16(22)12-24-20/h4-7,11-13,27H,2-3,8-10H2,1H3,(H,25,26,28)	PDB UniProtKB/SwissProt 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 Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					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)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50105051 (CHEMBL112624 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...) Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1 Show InChI InChI=1S/C27H28BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents 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 Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395619 (CHEMBL2163692) Show SMILES CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cc(OC)ccc1Cl Show InChI InChI=1S/C20H22BrClN6O6S/c1-3-6-27-35(29,30)28-18-17(34-16-9-14(31-2)4-5-15(16)22)19(26-12-25-18)32-7-8-33-20-23-10-13(21)11-24-20/h4-5,9-12,27H,3,6-8H2,1-2H3,(H,25,26,28)	PDB UniProtKB/SwissProt 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 Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50124496 (CHEMBL368996 | Pyrazin-2-yl-carbamic acid 4-[6-(5-...) Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCC#CCOC(=O)Nc1cnccn1)N1CCOCC1 Show InChI InChI=1S/C32H34N8O8S/c1-22(2)23-10-11-27(35-20-23)49(42,43)39-29-28(48-25-9-5-4-8-24(25)44-3)30(38-31(37-29)40-14-18-45-19-15-40)46-16-6-7-17-47-32(41)36-26-21-33-12-13-34-26/h4-5,8-13,20-22H,14-19H2,1-3H3,(H,34,36,41)(H,37,38,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor				Bioorg Med Chem Lett 13: 955-9 (2003) BindingDB Entry DOI: 10.7270/Q28C9VK8
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50003852 ((4-{2-[(4-Carbamimidoyl-benzoyl)-methyl-amino]-ace...) Show SMILES CN(CC(=O)c1ccc(OCC(O)=O)c(OCC(O)=O)c1)C(=O)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of FG binding to alpha IIb beta3 integrin				J Med Chem 39: 3139-47 (1996) Article DOI: 10.1021/jm9509298 BindingDB Entry DOI: 10.7270/Q2GT5M7Q
					More data for this Ligand-Target Pair
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)
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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395626 (ACT-064992 | MACITENTAN) Show SMILES CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 Show InChI InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					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)
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))	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))	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)
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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395633 (CHEMBL2165332) Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)NCc2ccccc2)ncnc1OCCOc1ncc(Br)cn1 Show InChI InChI=1S/C24H23BrN6O4S/c1-17-7-9-19(10-8-17)21-22(31-36(32,33)30-13-18-5-3-2-4-6-18)28-16-29-23(21)34-11-12-35-24-26-14-20(25)15-27-24/h2-10,14-16,30H,11-13H2,1H3,(H,28,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					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
Renin (Homo sapiens (Human))	BDBM50259454 ((1R,5S)-3-Acetyl-7-{4-[2-(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(OCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,(14.43,-10.15,;13.07,-9.44,;13,-7.9,;11.76,-10.26,;11.22,-11.73,;9.51,-11.39,;9.9,-9.97,;9.6,-9.03,;8.13,-9.05,;8.84,-10.56,;10.65,-10.89,;8.31,-12.02,;6.59,-8.99,;5.86,-7.63,;5.77,-10.3,;4.23,-10.24,;3.41,-11.55,;4.14,-12.9,;3.33,-14.2,;1.78,-14.15,;1.06,-12.79,;-.48,-12.73,;1.88,-11.48,;1.16,-10.12,;6.49,-11.66,;6.44,-13.2,;7.8,-12.47,;10.08,-8.29,;11.62,-8.29,;12.39,-6.95,;11.61,-5.62,;12.38,-4.28,;13.92,-4.28,;14.68,-2.94,;16.22,-2.93,;16.98,-1.59,;18.53,-1.6,;19.3,-2.93,;19.3,-.26,;18.52,1.06,;16.97,1.04,;16.19,2.37,;16.22,-.28,;14.68,-.29,;10.06,-5.63,;9.3,-6.97,)| Show InChI InChI=1S/C34H32Cl2F3N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(37)32(33)39)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	0.790	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))	BDBM50259466 ((1S,5R)-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:23.26,wD:19.27,t:18,TLB:14:17:25:21.20.22,THB:26:18:25:21.20.22,(16.79,3.02,;17.57,1.69,;19.12,1.71,;19.89,.38,;19.13,-.95,;19.9,-2.29,;17.58,-.95,;16.82,-2.29,;15.28,-2.3,;14.51,-3.63,;12.97,-3.64,;12.21,-4.98,;12.98,-6.31,;12.22,-7.64,;10.68,-7.64,;9.9,-6.32,;10.66,-4.99,;9.91,-8.98,;8.72,-8.4,;9.44,-9.91,;11.25,-10.24,;12.36,-9.62,;11.82,-11.09,;10.1,-10.75,;10.59,-9.44,;8.91,-11.38,;7.18,-8.35,;6.46,-6.99,;6.37,-9.65,;4.83,-9.6,;4.01,-10.9,;4.74,-12.25,;3.93,-13.56,;2.38,-13.5,;1.66,-12.14,;.12,-12.09,;2.48,-10.84,;1.76,-9.48,;7.09,-11.01,;7.04,-12.55,;8.4,-11.83,;16.81,.36,;15.27,.36,)| 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 MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	0.800	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)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395627 (CHEMBL2165338) Show SMILES CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 Show InChI InChI=1S/C18H18Br2N6O4S/c1-2-25-31(27,28)26-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)29-7-8-30-18-21-9-14(20)10-22-18/h3-6,9-11,25H,2,7-8H2,1H3,(H,23,24,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259441 ((1R,5S)-3-Acetyl-7-{4-[3-(2,6-dichloro-4-methyl-ph...) Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(14.3,-12.52,;12.93,-11.8,;12.87,-10.27,;11.63,-12.63,;11.09,-14.1,;9.37,-13.76,;9.95,-12.42,;9.37,-11.37,;7.99,-11.42,;8.71,-12.92,;10.52,-13.25,;8.18,-14.39,;6.45,-11.36,;5.73,-10,;5.64,-12.66,;4.1,-12.61,;3.28,-13.91,;4.01,-15.26,;3.2,-16.57,;1.65,-16.52,;.93,-15.15,;-.61,-15.1,;1.75,-13.85,;1.03,-12.49,;6.36,-14.02,;6.31,-15.56,;7.67,-14.84,;9.95,-10.65,;11.49,-10.65,;12.25,-9.32,;11.48,-7.99,;12.24,-6.65,;13.79,-6.64,;14.55,-5.3,;16.09,-5.3,;16.85,-3.96,;16.08,-2.64,;14.54,-2.65,;16.84,-1.32,;18.39,-1.3,;19.15,.04,;19.17,-2.63,;18.4,-3.96,;19.17,-5.3,;9.93,-8,;9.17,-9.33,)| Show InChI InChI=1S/C36H37Cl4N3O3/c1-21-15-30(38)35(31(39)16-21)46-14-4-5-23-8-10-24(11-9-23)28-17-26-19-42(22(2)44)20-32(41-26)33(28)36(45)43(27-12-13-27)18-25-6-3-7-29(37)34(25)40/h3,6-11,15-16,26-27,32,41H,4-5,12-14,17-20H2,1-2H3/t26-,32-/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	0.830	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))	BDBM50311807 ((1R,5R)-3-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...) Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(C[C@H]3CCC[C@H]2N3)c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)c1C |r,t:15| Show InChI InChI=1S/C36H39ClF2N2O3/c1-22-25(7-3-10-32(22)43-2)21-41(27-15-16-27)36(42)33-28(20-26-8-4-9-31(33)40-26)24-13-11-23(12-14-24)6-5-19-44-35-30(39)18-17-29(38)34(35)37/h3,7,10-14,17-18,26-27,31,40H,4-6,8-9,15-16,19-21H2,1-2H3/t26-,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	0.920	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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395636 (CHEMBL2165329) Show SMILES COc1cccc(Oc2c(NS(=O)(=O)NCc3ccccc3)ncnc2OCCOc2ncc(Br)cn2)c1 Show InChI InChI=1S/C24H23BrN6O6S/c1-34-19-8-5-9-20(12-19)37-21-22(31-38(32,33)30-13-17-6-3-2-4-7-17)28-16-29-23(21)35-10-11-36-24-26-14-18(25)15-27-24/h2-9,12,14-16,30H,10-11,13H2,1H3,(H,28,29,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259418 ((1R,5S)-3-[2-(4-Chloro-phenyl)-acetyl]-7{4-[3-(2-m...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(=O)Cc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1Cl |r,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:39:21:28:24.23.25| Show InChI InChI=1S/C41H43Cl2N3O5/c1-45(24-30-8-3-5-10-36(30)43)41(48)40-35(23-33-25-46(26-37(40)44-33)39(47)22-28-12-16-32(42)17-13-28)29-14-18-34(19-15-29)51-21-7-20-50-27-31-9-4-6-11-38(31)49-2/h3-6,8-19,33,37,44H,7,20-27H2,1-2H3/t33-,37-/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	1	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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50124474 (CHEMBL94786 | Pyridin-2-yl-carbamic acid 4-[6-(5-i...) Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCC#CCOC(=O)Nc1ccccn1)N1CCOCC1 Show InChI InChI=1S/C33H35N7O8S/c1-23(2)24-13-14-28(35-22-24)49(42,43)39-30-29(48-26-11-5-4-10-25(26)44-3)31(38-32(37-30)40-16-20-45-21-17-40)46-18-8-9-19-47-33(41)36-27-12-6-7-15-34-27/h4-7,10-15,22-23H,16-21H2,1-3H3,(H,34,36,41)(H,37,38,39)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor				Bioorg Med Chem Lett 13: 955-9 (2003) BindingDB Entry DOI: 10.7270/Q28C9VK8
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50124465 (CHEMBL367453 | Pyridin-2-yl-carbamic acid 4-[5-(2-...) Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCC#CCOC(=O)Nc1ccccn1)N1CCOCC1 Show InChI InChI=1S/C31H31N7O8S/c1-22-12-13-26(33-21-22)47(40,41)37-28-27(46-24-10-4-3-9-23(24)42-2)29(36-30(35-28)38-15-19-43-20-16-38)44-17-7-8-18-45-31(39)34-25-11-5-6-14-32-25/h3-6,9-14,21H,15-20H2,1-2H3,(H,32,34,39)(H,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptor				Bioorg Med Chem Lett 13: 955-9 (2003) BindingDB Entry DOI: 10.7270/Q28C9VK8
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50259442 ((1R,5S)-3-Acetyl-7-{4-[3-(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(CCCOc2c(Cl)cc(F)cc2Cl)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,(14.74,-12.44,;13.38,-11.72,;13.31,-10.19,;12.07,-12.55,;11.53,-14.02,;9.82,-13.68,;10.18,-12.47,;9.63,-11.91,;8.44,-11.34,;9.15,-12.84,;10.96,-13.17,;8.62,-14.31,;6.9,-11.28,;6.18,-9.92,;6.08,-12.58,;4.54,-12.53,;3.72,-13.83,;4.45,-15.18,;3.64,-16.49,;2.09,-16.44,;1.37,-15.07,;-.17,-15.02,;2.19,-13.77,;1.47,-12.41,;6.8,-13.94,;6.75,-15.48,;8.11,-14.76,;10.39,-10.58,;11.93,-10.58,;12.7,-9.24,;11.92,-7.91,;12.69,-6.57,;14.23,-6.56,;14.99,-5.23,;16.53,-5.22,;17.29,-3.88,;16.53,-2.57,;14.99,-2.57,;17.28,-1.24,;18.83,-1.22,;19.59,.12,;19.61,-2.55,;18.84,-3.88,;19.61,-5.22,;10.37,-7.92,;9.62,-9.25,)| Show InChI InChI=1S/C35H34Cl4FN3O3/c1-20(44)42-18-25-16-27(22-9-7-21(8-10-22)4-3-13-46-34-29(37)14-24(40)15-30(34)38)32(31(19-42)41-25)35(45)43(26-11-12-26)17-23-5-2-6-28(36)33(23)39/h2,5-10,14-15,25-26,31,41H,3-4,11-13,16-19H2,1H3/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	1	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))	BDBM50436391 (CHEMBL2396865) Show SMILES CCc1nc(Cl)c2[C@H](CCc3ccc(OC(F)F)cc3)N(CCn12)[C@@H](C(=O)NC)c1ccccc1 |r| Show InChI InChI=1S/C26H29ClF2N4O2/c1-3-21-31-24(27)23-20(14-11-17-9-12-19(13-10-17)35-26(28)29)32(15-16-33(21)23)22(25(34)30-2)18-7-5-4-6-8-18/h4-10,12-13,20,22,26H,3,11,14-16H2,1-2H3,(H,30,34)/t20-,22+/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	1	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay				Bioorg Med Chem Lett 23: 3857-63 (2013) Article DOI: 10.1016/j.bmcl.2013.04.071 BindingDB Entry DOI: 10.7270/Q2H70H71
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50046798 (2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...) Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r| Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/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	1.10	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 human plasma 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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50146652 ((S)-[(S)-1-(2,6-Difluoro-benzyl)-2-oxo-5-phenyl-2,...) Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cccc3F)c3ccccc23)c2ccccc2)n1 Show InChI InChI=1S/C30H26F2N4O4/c1-18-15-19(2)35-29(34-18)40-27(28(38)39)30(20-9-4-3-5-10-20)22-11-6-7-14-25(22)36(26(37)16-33-30)17-21-23(31)12-8-13-24(21)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...				J Med Chem 47: 2776-95 (2004) Article DOI: 10.1021/jm031115r BindingDB Entry DOI: 10.7270/Q2Z89BVT
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50311800 ((1R,5R)-3-(4-(3-(2-chloro-3,6-difluorophenoxy)prop...) Show SMILES Fc1ccc(F)c(OCCCc2ccc(cc2)C2=C([C@H]3CCC[C@H](C2)N3)C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)c1Cl |r,t:18| Show InChI InChI=1S/C34H33Cl3F2N2O2/c35-26-7-1-5-22(31(26)36)19-41(24-13-14-24)34(42)30-25(18-23-6-2-8-29(30)40-23)21-11-9-20(10-12-21)4-3-17-43-33-28(39)16-15-27(38)32(33)37/h1,5,7,9-12,15-16,23-24,29,40H,2-4,6,8,13-14,17-19H2/t23-,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	1.10	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)
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395662 (CHEMBL2163704) Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)CCc2ccccc2)nc(nc1OCCOc1ncc(SC)cn1)-c1ncccn1 Show InChI InChI=1S/C30H29N7O6S2/c1-40-23-11-6-7-12-24(23)43-25-26(37-45(38,39)18-13-21-9-4-3-5-10-21)35-28(27-31-14-8-15-32-27)36-29(25)41-16-17-42-30-33-19-22(44-2)20-34-30/h3-12,14-15,19-20H,13,16-18H2,1-2H3,(H,35,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50395617 (CHEMBL2163694) Show SMILES CCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 Show InChI InChI=1S/C20H21Br2N5O4S/c1-2-3-10-32(28,29)27-18-17(14-4-6-15(21)7-5-14)19(26-13-25-18)30-8-9-31-20-23-11-16(22)12-24-20/h4-7,11-13H,2-3,8-10H2,1H3,(H,25,26,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd. Curated by ChEMBL					Assay Description Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysis				J Med Chem 55: 7849-61 (2012) Article DOI: 10.1021/jm3009103 BindingDB Entry DOI: 10.7270/Q21C1XZT
					More data for this Ligand-Target Pair

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