Found 103 hits Enz. Inhib. hit(s) with all data for entry = 50038866 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 | |
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) |
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) |
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)) | 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)) | 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) |
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)) | 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) |
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)) | 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) |
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 | |
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 | |
Renin
(Homo sapiens (Human)) | BDBM50259436
((1R,5S)-3-Acetyl-7-{4-[3-(2-chloro-phenoxy)-propyl...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2ccccc2Cl)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/C35H36Cl3N3O3/c1-22(42)40-20-26-18-28(24-13-11-23(12-14-24)6-5-17-44-32-10-3-2-8-29(32)36)33(31(21-40)39-26)35(43)41(27-15-16-27)19-25-7-4-9-30(37)34(25)38/h2-4,7-14,26-27,31,39H,5-6,15-21H2,1H3/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 | 1.40 | 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)) | BDBM50259434
((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(Cc1ccnc(C)c1OC)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/C38H46N4O6/c1-25-37(46-4)28(16-17-39-25)21-42(31-12-13-31)38(44)36-33(20-30-22-41(26(2)43)23-34(36)40-30)27-10-14-32(15-11-27)48-19-7-18-47-24-29-8-5-6-9-35(29)45-3/h5-6,8-11,14-17,30-31,34,40H,7,12-13,18-24H2,1-4H3/t30-,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 | 1.40 | 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)) | BDBM50259455
((1R,5S)-3-Acetyl-7-{4-[2-(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(OCCOc2c(F)ccc(Cl)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,(13.85,-9.05,;12.48,-8.33,;12.42,-6.8,;11.18,-9.16,;10.64,-10.63,;8.92,-10.29,;9.37,-8.92,;8.79,-7.93,;7.54,-7.95,;8.26,-9.45,;10.07,-9.78,;7.73,-10.92,;6,-7.89,;5.28,-6.53,;5.19,-9.19,;3.65,-9.14,;2.83,-10.44,;3.56,-11.79,;2.75,-13.1,;1.2,-13.05,;.48,-11.68,;-1.06,-11.63,;1.29,-10.38,;.58,-9.02,;5.91,-10.55,;5.86,-12.09,;7.22,-11.37,;9.5,-7.18,;11.04,-7.18,;11.8,-5.85,;11.03,-4.52,;11.79,-3.18,;13.33,-3.17,;14.1,-1.83,;15.64,-1.83,;16.4,-.49,;17.95,-.49,;18.72,-1.83,;18.71,.84,;17.94,2.17,;16.39,2.15,;15.61,3.48,;15.63,.83,;14.09,.82,;9.48,-4.53,;8.72,-5.86,)| 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(38)12-11-27(36)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)37/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 | 1.5 | 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)) | BDBM50259429
((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)c1)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)40-22-30-20-33(27-11-15-32(16-12-27)46-18-6-17-45-24-28-8-3-4-10-35(28)44-2)36(34(23-40)39-30)37(43)41(31-13-14-31)21-26-7-5-9-29(38)19-26/h3-5,7-12,15-16,19,30-31,34,39H,6,13-14,17-18,20-24H2,1-2H3/t30-,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 | 1.5 | 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)) | BDBM50259420
((1R,5S)-7-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phe...)Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(=O)Cc1cccs1)C(=O)N(C)Cc1ccccc1Cl |r,t:22,TLB:29:24:28:21.20.27,17:20:28:24.23.25,THB:37:21:28:24.23.25| Show InChI InChI=1S/C39H42ClN3O5S/c1-42(23-28-9-3-5-12-34(28)40)39(45)38-33(21-30-24-43(25-35(38)41-30)37(44)22-32-11-7-20-49-32)27-14-16-31(17-15-27)48-19-8-18-47-26-29-10-4-6-13-36(29)46-2/h3-7,9-17,20,30,35,41H,8,18-19,21-26H2,1-2H3/t30-,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 | 1.60 | 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)) | BDBM50259460
((rac)-(1RS,5SR)-3-(2-Hydroxy-acetyl)-7-{4-[3-(2,3,...)Show SMILES OCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2F)cc1 |c:8,TLB:27:8:12:4.11.5,2:4:12:9.8.7,THB:13:9:12:4.11.5,(15.7,-13.24,;15.63,-11.7,;14.27,-10.99,;14.21,-9.45,;12.97,-11.81,;12.43,-13.28,;10.71,-12.94,;11,-11.36,;10.6,-10.61,;9.33,-10.6,;10.05,-12.1,;11.86,-12.44,;9.52,-13.57,;7.79,-10.54,;7.07,-9.18,;6.97,-11.85,;5.43,-11.79,;4.62,-13.1,;5.35,-14.44,;4.54,-15.75,;2.99,-15.7,;2.27,-14.34,;3.08,-13.03,;2.31,-11.7,;7.7,-13.21,;7.64,-14.74,;9.01,-14.02,;11.29,-9.84,;12.82,-9.84,;13.59,-8.5,;12.82,-7.17,;13.58,-5.83,;15.12,-5.83,;15.88,-4.49,;17.42,-4.48,;18.19,-3.14,;19.74,-3.15,;20.51,-4.48,;20.5,-1.81,;19.72,-.49,;18.18,-.51,;17.41,.83,;17.42,-1.83,;15.88,-1.83,;11.27,-7.18,;10.51,-8.52,)| Show InChI InChI=1S/C35H35ClF3N3O4/c36-27-6-2-1-5-23(27)17-42(25-11-12-25)35(45)32-26(16-24-18-41(31(44)20-43)19-30(32)40-24)22-9-7-21(8-10-22)4-3-15-46-34-29(38)14-13-28(37)33(34)39/h1-2,5-10,13-14,24-25,30,40,43H,3-4,11-12,15-20H2 | 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 | 1.80 | 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)) | BDBM50259463
((rac)-7-(4-{2-[Methyl-(2,3,6-trichloro-benzyl)-ami...)Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(CC3CNCC2N3)c2ccc(CCN(C)Cc3c(Cl)ccc(Cl)c3Cl)cc2)c1C |t:15,TLB:23:15:22:19.20.18,THB:12:14:22:19.20.18| Show InChI InChI=1S/C36H41Cl3N4O2/c1-22-25(5-4-6-33(22)45-3)20-43(27-11-12-27)36(44)34-28(17-26-18-40-19-32(34)41-26)24-9-7-23(8-10-24)15-16-42(2)21-29-30(37)13-14-31(38)35(29)39/h4-10,13-14,26-27,32,40-41H,11-12,15-21H2,1-3H3 | 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 | 2.30 | 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)) | BDBM50259440
((1R,5S)-3-Acetyl-7-{4-[3-(2-bromo-5-fluoro-phenoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2cc(F)ccc2Br)cc1 |r,c:7| Show InChI InChI=1S/C35H35BrCl2FN3O3/c1-21(43)41-19-26-17-28(23-9-7-22(8-10-23)4-3-15-45-32-16-25(39)11-14-29(32)36)33(31(20-41)40-26)35(44)42(27-12-13-27)18-24-5-2-6-30(37)34(24)38/h2,5-11,14,16,26-27,31,40H,3-4,12-13,15,17-20H2,1H3/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 | 2.40 | 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)) | BDBM50259462
((rac)-(1RS,5SR)-7-(4-{[(2-Chloro-3,6-difluoro-benz...)Show SMILES COc1cccc(CN(C2CC2)C(=O)C2=C(CC3CNCC2N3)c2ccc(CN(C)Cc3c(F)ccc(F)c3Cl)cc2)c1C |t:15,TLB:23:15:22:19.20.18,THB:12:14:22:19.20.18| Show InChI InChI=1S/C35H39ClF2N4O2/c1-21-24(5-4-6-32(21)44-3)19-42(26-11-12-26)35(43)33-27(15-25-16-39-17-31(33)40-25)23-9-7-22(8-10-23)18-41(2)20-28-29(37)13-14-30(38)34(28)36/h4-10,13-14,25-26,31,39-40H,11-12,15-20H2,1-3H3 | 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 | 2.90 | 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)) | BDBM50259421
((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(C)Cc1ccccc1Cl |r,t:22,TLB:29:24:28:21.20.27,17:20:28:24.23.25,THB:32:21:28:24.23.25| Show InChI InChI=1S/C35H40ClN3O5/c1-24(40)39-21-28-19-30(34(32(22-39)37-28)35(41)38(2)20-26-9-4-6-11-31(26)36)25-13-15-29(16-14-25)44-18-8-17-43-23-27-10-5-7-12-33(27)42-3/h4-7,9-16,28,32,37H,8,17-23H2,1-3H3/t28-,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 | 3.20 | 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)) | BDBM50259451
((1R,5S)-3-Acetyl-7-{4-[2-(2-bromo-5-fluoro-phenoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cc(F)ccc2Br)cc1 |r,wU:9.11,wD:5.12,c:7,(14.57,-10.58,;13.21,-9.87,;13.15,-8.33,;11.91,-10.69,;11.37,-12.16,;9.65,-11.82,;10.01,-10.26,;9.72,-9.45,;8.27,-9.48,;8.99,-10.98,;10.8,-11.31,;8.46,-12.45,;6.73,-9.42,;6.01,-8.06,;5.91,-10.72,;4.38,-10.67,;3.56,-11.97,;4.29,-13.32,;3.48,-14.63,;1.93,-14.58,;1.21,-13.22,;-.33,-13.16,;2.02,-11.91,;1.31,-10.55,;6.64,-12.09,;6.59,-13.62,;7.95,-12.9,;10.23,-8.72,;11.77,-8.72,;12.53,-7.38,;11.76,-6.05,;12.52,-4.71,;14.06,-4.71,;14.83,-3.37,;16.37,-3.36,;17.13,-2.02,;18.68,-2.03,;19.44,-.69,;20.98,-.69,;18.67,.63,;17.12,.61,;16.36,-.71,;14.82,-.72,;10.21,-6.06,;9.45,-7.39,)| Show InChI InChI=1S/C34H33BrCl2FN3O4/c1-20(42)40-18-24-16-27(21-5-10-26(11-6-21)44-13-14-45-31-15-23(38)7-12-28(31)35)32(30(19-40)39-24)34(43)41(25-8-9-25)17-22-3-2-4-29(36)33(22)37/h2-7,10-12,15,24-25,30,39H,8-9,13-14,16-19H2,1H3/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 | 4.60 | 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)) | BDBM50259419
((1R,5S)-7-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phe...)Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)S(=O)(=O)Cc1ccccc1)C(=O)N(C)Cc1ccccc1Cl |r,t:22,TLB:29:24:28:21.20.27,17:20:28:24.23.25,THB:39:21:28:24.23.25| Show InChI InChI=1S/C40H44ClN3O6S/c1-43(24-31-13-6-8-15-36(31)41)40(45)39-35(23-33-25-44(26-37(39)42-33)51(46,47)28-29-11-4-3-5-12-29)30-17-19-34(20-18-30)50-22-10-21-49-27-32-14-7-9-16-38(32)48-2/h3-9,11-20,33,37,42H,10,21-28H2,1-2H3/t33-,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.80 | 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)) | BDBM50259447
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-phenoxy)-ethoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(13.19,-10.07,;11.82,-9.35,;11.76,-7.81,;10.52,-10.18,;9.98,-11.65,;8.26,-11.31,;8.67,-9.91,;8.26,-8.98,;6.88,-8.96,;7.6,-10.47,;9.41,-10.8,;7.07,-11.94,;5.34,-8.91,;4.62,-7.55,;4.52,-10.21,;2.98,-10.16,;2.17,-11.46,;2.9,-12.81,;2.08,-14.12,;.54,-14.07,;-.18,-12.7,;-1.72,-12.65,;.63,-11.4,;-.08,-10.04,;5.25,-11.57,;5.2,-13.11,;6.56,-12.39,;8.84,-8.2,;10.38,-8.2,;11.14,-6.87,;10.37,-5.54,;11.13,-4.2,;12.67,-4.19,;13.44,-2.85,;14.98,-2.85,;15.74,-1.51,;14.97,-.19,;15.73,1.13,;17.28,1.15,;18.05,-.18,;17.29,-1.51,;18.06,-2.85,;8.82,-5.55,;8.06,-6.88,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-24-17-27(22-9-13-26(14-10-22)43-15-16-44-31-8-3-2-6-28(31)35)32(30(20-39)38-24)34(42)40(25-11-12-25)18-23-5-4-7-29(36)33(23)37/h2-10,13-14,24-25,30,38H,11-12,15-20H2,1H3/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 | 4.90 | 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)) | BDBM50259430
((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(Cc1ccc(Cl)cc1)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)40-22-30-20-33(27-10-16-32(17-11-27)46-19-5-18-45-24-28-6-3-4-7-35(28)44-2)36(34(23-40)39-30)37(43)41(31-14-15-31)21-26-8-12-29(38)13-9-26/h3-4,6-13,16-17,30-31,34,39H,5,14-15,18-24H2,1-2H3/t30-,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 | 5.20 | 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)) | BDBM50259422
((1R,5S)-7-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phe...)Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C)C[C@@H](C1)N2)C(=O)N(C)Cc1ccccc1Cl |r,t:22,TLB:25:24:29:21.20.28,17:20:29:24.23.26,THB:30:21:29:24.23.26| Show InChI InChI=1S/C34H40ClN3O4/c1-37-21-27-19-29(33(31(22-37)36-27)34(39)38(2)20-25-9-4-6-11-30(25)35)24-13-15-28(16-14-24)42-18-8-17-41-23-26-10-5-7-12-32(26)40-3/h4-7,9-16,27,31,36H,8,17-23H2,1-3H3/t27-,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 | 5.20 | 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)) | BDBM50259450
((1R,5S)-3-Acetyl-7-{4-[2-(2-methoxy-phenoxy)-ethox...)Show SMILES COc1ccccc1OCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r,t:20,TLB:15:18:26:22.21.23,27:22:26:19.18.25,THB:30:19:26:22.21.23| Show InChI InChI=1S/C35H37Cl2N3O5/c1-22(41)39-20-25-18-28(23-10-14-27(15-11-23)44-16-17-45-32-9-4-3-8-31(32)43-2)33(30(21-39)38-25)35(42)40(26-12-13-26)19-24-6-5-7-29(36)34(24)37/h3-11,14-15,25-26,30,38H,12-13,16-21H2,1-2H3/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 | 6.60 | 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)) | BDBM50259423
((1R,5S)-7-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phe...)Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CNC[C@@H](C1)N2)C(=O)N(C)Cc1ccccc1Cl |r,wU:22.31,wD:26.30,t:22,TLB:17:20:28:24.23.25,THB:29:21:28:24.23.25,(20.93,-3.9,;21.7,-2.57,;20.93,-1.23,;21.69,.1,;20.91,1.43,;19.37,1.41,;18.61,.08,;19.38,-1.23,;18.61,-2.57,;17.07,-2.57,;16.31,-3.91,;14.77,-3.92,;14.01,-5.26,;12.47,-5.26,;11.7,-6.6,;12.48,-7.93,;11.71,-9.27,;10.17,-9.27,;9.4,-7.95,;10.15,-6.61,;9.2,-9.62,;8.22,-10.03,;8.94,-11.53,;10.75,-11.86,;11.86,-11.24,;11.32,-12.71,;9.6,-12.37,;9.89,-11.01,;8.4,-13,;6.68,-9.97,;5.96,-8.61,;5.86,-11.28,;6.58,-12.64,;4.32,-11.22,;3.5,-12.52,;4.23,-13.87,;3.42,-15.18,;1.88,-15.13,;1.15,-13.77,;1.97,-12.46,;1.25,-11.1,)| Show InChI InChI=1S/C33H38ClN3O4/c1-37(21-24-8-3-5-10-29(24)34)33(38)32-28(18-26-19-35-20-30(32)36-26)23-12-14-27(15-13-23)41-17-7-16-40-22-25-9-4-6-11-31(25)39-2/h3-6,8-15,26,30,35-36H,7,16-22H2,1-2H3/t26-,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 | 6.80 | 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)) | BDBM50259449
((1R,5S)-3-Acetyl-7-{4-[2-(4-chloro-phenoxy)-ethoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccc(Cl)cc2)cc1 |r,wU:9.11,wD:5.12,c:7,(14.49,-10.58,;13.13,-9.87,;13.07,-8.33,;11.83,-10.69,;11.29,-12.16,;9.57,-11.82,;9.95,-10.38,;9.6,-9.5,;8.19,-9.48,;8.91,-10.98,;10.72,-11.32,;8.37,-12.45,;6.65,-9.42,;5.93,-8.06,;5.83,-10.73,;4.29,-10.67,;3.47,-11.98,;4.2,-13.32,;3.39,-14.63,;1.84,-14.58,;1.12,-13.22,;-.42,-13.16,;1.94,-11.91,;1.22,-10.55,;6.55,-12.09,;6.5,-13.62,;7.86,-12.9,;10.14,-8.72,;11.68,-8.72,;12.45,-7.38,;11.67,-6.05,;12.44,-4.71,;13.98,-4.7,;14.74,-3.37,;16.28,-3.36,;17.05,-2.02,;18.6,-2.02,;19.36,-.69,;18.58,.64,;19.35,1.97,;17.04,.62,;16.28,-.71,;10.13,-6.06,;9.37,-7.39,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-5-11-27(12-6-22)43-15-16-44-28-13-7-24(35)8-14-28)32(31(20-39)38-25)34(42)40(26-9-10-26)18-23-3-2-4-30(36)33(23)37/h2-8,11-14,25-26,31,38H,9-10,15-20H2,1H3/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 | 7 | 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)) | 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 | 7.10 | 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 |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50259435
((1R,5S)-3-Acetyl-7-[4-(3-phenoxy-propyl)-phenyl]-3...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2ccccc2)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/C35H37Cl2N3O3/c1-23(41)39-21-27-19-30(25-14-12-24(13-15-25)7-6-18-43-29-9-3-2-4-10-29)33(32(22-39)38-27)35(42)40(28-16-17-28)20-26-8-5-11-31(36)34(26)37/h2-5,8-15,27-28,32,38H,6-7,16-22H2,1H3/t27-,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 | 7.70 | 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)) | BDBM50259426
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(C)CCc1ccccc1)=C(C2)c1ccc(OCCCOCc2ccccc2OC)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:22,TLB:23:21:7:3.4.2,THB:9:8:7:3.4.2,43:3:7:8.21.22,(7.45,-9.5,;7.05,-8.01,;8.77,-8.35,;9.31,-6.88,;8.2,-7.5,;6.39,-7.17,;4.85,-7.17,;5.86,-8.64,;5.67,-5.66,;4.14,-5.61,;3.41,-4.25,;3.32,-6.91,;4.04,-8.27,;1.78,-6.86,;.96,-8.16,;-.58,-8.11,;-1.29,-6.74,;-2.83,-6.68,;-3.65,-7.99,;-2.92,-9.35,;-1.38,-9.4,;6.69,-5.36,;7.27,-6.58,;7.63,-4.9,;9.17,-4.9,;9.93,-3.57,;9.16,-2.24,;9.92,-.9,;11.46,-.89,;12.23,.44,;13.77,.45,;14.53,1.79,;16.07,1.8,;16.84,3.13,;16.07,4.45,;16.82,5.77,;18.37,5.79,;19.15,4.46,;18.38,3.13,;19.16,1.8,;18.39,.46,;7.61,-2.25,;6.85,-3.58,;10.61,-6.05,;11.98,-6.77,;10.55,-4.51,)| Show InChI InChI=1S/C36H43N3O5/c1-26(40)39-23-30-22-32(35(33(24-39)37-30)36(41)38(2)19-18-27-10-5-4-6-11-27)28-14-16-31(17-15-28)44-21-9-20-43-25-29-12-7-8-13-34(29)42-3/h4-8,10-17,30,33,37H,9,18-25H2,1-3H3/t30-,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 | 8.30 | 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)) | BDBM50259446
((1R,5S)-3-Acetyl-7-[4-(2-phenoxy-ethoxy)-phenyl]-3...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2)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,(13.02,-9.18,;11.66,-8.47,;11.59,-6.93,;10.35,-9.29,;9.82,-10.76,;8.1,-10.42,;8.49,-9.21,;7.91,-8.65,;6.72,-8.08,;7.43,-9.58,;9.24,-9.91,;6.9,-11.05,;5.18,-8.02,;4.46,-6.66,;4.36,-9.32,;2.82,-9.27,;2,-10.57,;2.73,-11.92,;1.92,-13.23,;.37,-13.18,;-.35,-11.81,;-1.89,-11.76,;.47,-10.51,;-.25,-9.15,;5.08,-10.68,;5.03,-12.22,;6.39,-11.5,;8.67,-7.32,;10.21,-7.32,;10.98,-5.98,;10.2,-4.65,;10.97,-3.31,;12.51,-3.3,;13.27,-1.97,;14.81,-1.96,;15.58,-.62,;17.12,-.62,;17.89,.71,;17.11,2.04,;15.56,2.02,;14.81,.69,;8.65,-4.66,;7.9,-5.99,)| Show InChI InChI=1S/C34H35Cl2N3O4/c1-22(40)38-20-25-18-29(23-10-14-28(15-11-23)43-17-16-42-27-7-3-2-4-8-27)32(31(21-38)37-25)34(41)39(26-12-13-26)19-24-6-5-9-30(35)33(24)36/h2-11,14-15,25-26,31,37H,12-13,16-21H2,1H3/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 | 8.5 | 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)) | 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 | 8.80 | 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 |
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 | 9.10 | 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 | |
Renin
(Homo sapiens (Human)) | BDBM50259448
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-phenoxy)-ethoxy...)Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cccc(Cl)c2)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,(15.38,-10.7,;14.01,-9.98,;13.95,-8.44,;12.71,-10.81,;12.17,-12.28,;10.45,-11.94,;10.83,-10.38,;10.36,-9.56,;9.07,-9.59,;9.79,-11.1,;11.6,-11.43,;9.26,-12.57,;7.53,-9.54,;6.81,-8.18,;6.72,-10.84,;5.18,-10.79,;4.36,-12.09,;5.09,-13.44,;4.28,-14.75,;2.73,-14.69,;2.01,-13.33,;.47,-13.28,;2.83,-12.03,;2.11,-10.67,;7.44,-12.2,;7.39,-13.74,;8.75,-13.02,;11.03,-8.83,;12.57,-8.83,;13.33,-7.5,;12.56,-6.17,;13.32,-4.83,;14.86,-4.82,;15.63,-3.48,;17.17,-3.48,;17.93,-2.14,;17.16,-.82,;17.92,.5,;19.47,.52,;20.24,-.81,;21.73,-1.21,;19.48,-2.14,;11.01,-6.18,;10.25,-7.51,)| Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-8-12-27(13-9-22)43-14-15-44-28-6-3-5-24(35)16-28)32(31(20-39)38-25)34(42)40(26-10-11-26)18-23-4-2-7-30(36)33(23)37/h2-9,12-13,16,25-26,31,38H,10-11,14-15,17-20H2,1H3/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 | 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 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)) | BDBM50259427
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(C)CCCc1ccccc1)=C(C2)c1ccc(OCCCOCc2ccccc2OC)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:23,TLB:24:22:7:3.4.2,THB:9:8:7:3.4.2,44:3:7:8.22.23,(10.13,-13.82,;10.13,-12.28,;11.84,-12.62,;12.38,-11.15,;11.27,-11.77,;9.46,-11.44,;7.92,-11.44,;8.93,-12.91,;8.75,-9.93,;7.21,-9.88,;6.49,-8.52,;6.39,-11.18,;7.11,-12.54,;4.85,-11.13,;4.03,-12.43,;2.49,-12.38,;1.68,-13.68,;.14,-13.62,;-.67,-14.92,;.05,-16.28,;1.59,-16.33,;2.4,-15.03,;9.78,-9.62,;10.48,-10.9,;10.7,-9.17,;12.24,-9.17,;13.01,-7.84,;12.23,-6.51,;13,-5.17,;14.54,-5.16,;15.3,-3.83,;16.84,-3.82,;17.6,-2.48,;19.14,-2.47,;19.91,-1.14,;19.14,.18,;19.9,1.5,;21.44,1.52,;22.22,.19,;21.46,-1.14,;22.23,-2.47,;21.46,-3.81,;10.68,-6.52,;9.92,-7.85,;13.69,-10.32,;15.05,-11.04,;13.62,-8.78,)| Show InChI InChI=1S/C37H45N3O5/c1-27(41)40-24-31-23-33(36(34(25-40)38-31)37(42)39(2)20-9-13-28-11-5-4-6-12-28)29-16-18-32(19-17-29)45-22-10-21-44-26-30-14-7-8-15-35(30)43-3/h4-8,11-12,14-19,31,34,38H,9-10,13,20-26H2,1-3H3/t31-,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 | 13 | 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 | |
Search and Browse
