Found 4 hits Enzyme Inhibition Constant Data 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
(340/340 = 100%)†
(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 |
Novartis Pharmaceuticals Corp
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant renin in buffer |
J Med Chem 53: 7490-520 (2010)
Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Renin
(340/340 = 100%)†
(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
(340/340 = 100%)†
(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 | 36 | 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 (crystal) |
Renin
(340/340 = 100%)†
(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 | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Pharmaceuticals Corp
Curated by ChEMBL
| Assay Description
Inhibition of renin in plasma |
J Med Chem 53: 7490-520 (2010)
Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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