Found 114 hits with Last Name = 'kleemann' and Initial = 'hw' 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)) | BDBM50045686
(4-(4-Amino-piperidin-1-yl)-N-[1-(1-cyclohexylmethy...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C43H57N7O5/c44-33-18-21-50(22-19-33)40(52)25-32(24-31-13-8-12-30-11-4-5-15-36(30)31)42(54)49-38(26-35-27-45-28-47-35)43(55)48-37(23-29-9-2-1-3-10-29)41(53)39(51)17-16-34-14-6-7-20-46-34/h4-8,11-15,20,27-29,32-33,37-39,41,51,53H,1-3,9-10,16-19,21-26,44H2,(H,45,47)(H,48,55)(H,49,54)/t32-,37+,38+,39+,41-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045691
(CHEMBL94827 | Methyl-{2-[methyl-(morpholine-4-carb...)Show SMILES CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C42H60N8O8/c1-48(41(55)50-21-23-57-24-22-50)19-20-49(2)42(56)58-37(26-31-13-7-4-8-14-31)40(54)47-35(27-33-28-43-29-45-33)39(53)46-34(25-30-11-5-3-6-12-30)38(52)36(51)17-16-32-15-9-10-18-44-32/h4,7-10,13-15,18,28-30,34-38,51-52H,3,5-6,11-12,16-17,19-27H2,1-2H3,(H,43,45)(H,46,53)(H,47,54)/t34-,35-,36-,37-,38+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045691
(CHEMBL94827 | Methyl-{2-[methyl-(morpholine-4-carb...)Show SMILES CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C42H60N8O8/c1-48(41(55)50-21-23-57-24-22-50)19-20-49(2)42(56)58-37(26-31-13-7-4-8-14-31)40(54)47-35(27-33-28-43-29-45-33)39(53)46-34(25-30-11-5-3-6-12-30)38(52)36(51)17-16-32-15-9-10-18-44-32/h4,7-10,13-15,18,28-30,34-38,51-52H,3,5-6,11-12,16-17,19-27H2,1-2H3,(H,43,45)(H,46,53)(H,47,54)/t34-,35-,36-,37-,38+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045687
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C37H53N5O6S/c1-37(2,3)49(47,48)24-28(20-26-12-6-4-7-13-26)35(45)42-32(22-30-23-38-25-40-30)36(46)41-31(21-27-14-8-5-9-15-27)34(44)33(43)18-17-29-16-10-11-19-39-29/h4,6-7,10-13,16,19,23,25,27-28,31-34,43-44H,5,8-9,14-15,17-18,20-22,24H2,1-3H3,(H,38,40)(H,41,46)(H,42,45)/t28-,31+,32+,33+,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50045683
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C39H55N7O5/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50)/t29-,33+,34+,35+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.240 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045685
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES CSC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C37H55N5O5S/c1-48-25-32(41-36(46)28(22-26-10-4-2-5-11-26)24-34(44)42-20-17-29(38)18-21-42)37(47)40-31(23-27-12-6-3-7-13-27)35(45)33(43)16-15-30-14-8-9-19-39-30/h2,4-5,8-11,14,19,27-29,31-33,35,43,45H,3,6-7,12-13,15-18,20-25,38H2,1H3,(H,40,47)(H,41,46)/t28-,31+,32+,33+,35-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045685
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES CSC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C37H55N5O5S/c1-48-25-32(41-36(46)28(22-26-10-4-2-5-11-26)24-34(44)42-20-17-29(38)18-21-42)37(47)40-31(23-27-12-6-3-7-13-27)35(45)33(43)16-15-30-14-8-9-19-39-30/h2,4-5,8-11,14,19,27-29,31-33,35,43,45H,3,6-7,12-13,15-18,20-25,38H2,1H3,(H,40,47)(H,41,46)/t28-,31+,32+,33+,35-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.260 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045692
(3-(4-Amino-cyclohexanesulfonyl)-2-benzyl-N-[1-(1-c...)Show SMILES N[C@H]1CC[C@H](CC1)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 |wU:11.11,32.34,4.7,1.0,42.46,wD:22.23,40.44,(-.88,-15.35,;.47,-14.59,;.5,-13.05,;1.83,-12.3,;3.16,-13.09,;3.13,-14.63,;1.8,-15.38,;4.49,-12.33,;3.39,-11.23,;5.58,-11.23,;5.82,-13.11,;7.17,-12.34,;7.17,-10.8,;6.4,-9.47,;7.17,-8.12,;6.38,-6.77,;4.84,-6.79,;4.07,-8.14,;4.84,-9.47,;8.5,-13.12,;8.48,-14.66,;9.83,-12.37,;11.16,-13.14,;11.14,-14.68,;12.47,-15.45,;13.89,-14.84,;14.92,-15.99,;14.12,-17.32,;12.63,-16.99,;12.49,-12.37,;12.51,-10.83,;13.82,-13.14,;15.17,-12.39,;15.17,-10.85,;15.94,-9.52,;15.17,-8.17,;15.94,-6.84,;17.48,-6.86,;18.25,-8.17,;17.48,-9.52,;16.5,-13.16,;16.48,-14.7,;17.83,-12.41,;17.83,-10.87,;19.16,-13.18,;20.49,-12.42,;21.82,-13.21,;21.82,-14.75,;23.15,-15.52,;24.48,-14.77,;24.48,-13.21,;23.15,-12.44,)| Show InChI InChI=1S/C39H56N6O6S/c40-30-14-17-33(18-15-30)52(50,51)25-29(21-27-9-3-1-4-10-27)38(48)45-35(23-32-24-41-26-43-32)39(49)44-34(22-28-11-5-2-6-12-28)37(47)36(46)19-16-31-13-7-8-20-42-31/h1,3-4,7-10,13,20,24,26,28-30,33-37,46-47H,2,5-6,11-12,14-19,21-23,25,40H2,(H,41,43)(H,44,49)(H,45,48)/t29-,30-,33+,34+,35+,36+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50045692
(3-(4-Amino-cyclohexanesulfonyl)-2-benzyl-N-[1-(1-c...)Show SMILES N[C@H]1CC[C@H](CC1)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 |wU:11.11,32.34,4.7,1.0,42.46,wD:22.23,40.44,(-.88,-15.35,;.47,-14.59,;.5,-13.05,;1.83,-12.3,;3.16,-13.09,;3.13,-14.63,;1.8,-15.38,;4.49,-12.33,;3.39,-11.23,;5.58,-11.23,;5.82,-13.11,;7.17,-12.34,;7.17,-10.8,;6.4,-9.47,;7.17,-8.12,;6.38,-6.77,;4.84,-6.79,;4.07,-8.14,;4.84,-9.47,;8.5,-13.12,;8.48,-14.66,;9.83,-12.37,;11.16,-13.14,;11.14,-14.68,;12.47,-15.45,;13.89,-14.84,;14.92,-15.99,;14.12,-17.32,;12.63,-16.99,;12.49,-12.37,;12.51,-10.83,;13.82,-13.14,;15.17,-12.39,;15.17,-10.85,;15.94,-9.52,;15.17,-8.17,;15.94,-6.84,;17.48,-6.86,;18.25,-8.17,;17.48,-9.52,;16.5,-13.16,;16.48,-14.7,;17.83,-12.41,;17.83,-10.87,;19.16,-13.18,;20.49,-12.42,;21.82,-13.21,;21.82,-14.75,;23.15,-15.52,;24.48,-14.77,;24.48,-13.21,;23.15,-12.44,)| Show InChI InChI=1S/C39H56N6O6S/c40-30-14-17-33(18-15-30)52(50,51)25-29(21-27-9-3-1-4-10-27)38(48)45-35(23-32-24-41-26-43-32)39(49)44-34(22-28-11-5-2-6-12-28)37(47)36(46)19-16-31-13-7-8-20-42-31/h1,3-4,7-10,13,20,24,26,28-30,33-37,46-47H,2,5-6,11-12,14-19,21-23,25,40H2,(H,41,43)(H,44,49)(H,45,48)/t29-,30-,33+,34+,35+,36+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50045693
(4-Amino-piperidine-1-carboxylic acid 1-[1-(1-cyclo...)Show SMILES NC1CCN(CC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H53N7O6/c39-28-16-19-45(20-17-28)38(50)51-34(22-27-11-5-2-6-12-27)37(49)44-32(23-30-24-40-25-42-30)36(48)43-31(21-26-9-3-1-4-10-26)35(47)33(46)15-14-29-13-7-8-18-41-29/h2,5-8,11-13,18,24-26,28,31-35,46-47H,1,3-4,9-10,14-17,19-23,39H2,(H,40,42)(H,43,48)(H,44,49)/t31-,32-,33-,34-,35+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045693
(4-Amino-piperidine-1-carboxylic acid 1-[1-(1-cyclo...)Show SMILES NC1CCN(CC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H53N7O6/c39-28-16-19-45(20-17-28)38(50)51-34(22-27-11-5-2-6-12-27)37(49)44-32(23-30-24-40-25-42-30)36(48)43-31(21-26-9-3-1-4-10-26)35(47)33(46)15-14-29-13-7-8-18-41-29/h2,5-8,11-13,18,24-26,28,31-35,46-47H,1,3-4,9-10,14-17,19-23,39H2,(H,40,42)(H,43,48)(H,44,49)/t31-,32-,33-,34-,35+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045683
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C39H55N7O5/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50)/t29-,33+,34+,35+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045683
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C39H55N7O5/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50)/t29-,33+,34+,35+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.390 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045687
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)Show SMILES CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C37H53N5O6S/c1-37(2,3)49(47,48)24-28(20-26-12-6-4-7-13-26)35(45)42-32(22-30-23-38-25-40-30)36(46)41-31(21-27-14-8-5-9-15-27)34(44)33(43)18-17-29-16-10-11-19-39-29/h4,6-7,10-13,16,19,23,25,27-28,31-34,43-44H,5,8-9,14-15,17-18,20-22,24H2,1-3H3,(H,38,40)(H,41,46)(H,42,45)/t28-,31+,32+,33+,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.430 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50045681
(4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cycloh...)Show SMILES N[C@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 |wU:31.33,10.10,4.7,1.0,41.45,wD:21.22,39.43,(-.88,-15.35,;.47,-14.59,;.5,-13.05,;1.83,-12.3,;3.16,-13.09,;3.13,-14.63,;1.8,-15.38,;4.49,-12.33,;4.51,-10.79,;5.82,-13.11,;7.17,-12.34,;7.17,-10.8,;6.4,-9.47,;4.84,-9.47,;4.07,-8.14,;4.84,-6.79,;6.38,-6.77,;7.17,-8.12,;8.5,-13.12,;8.48,-14.66,;9.83,-12.37,;11.16,-13.14,;11.14,-14.68,;12.47,-15.45,;13.89,-14.84,;14.92,-15.99,;14.12,-17.32,;12.63,-16.99,;12.49,-12.37,;12.51,-10.83,;13.82,-13.14,;15.17,-12.39,;15.17,-10.85,;15.94,-9.52,;17.48,-9.52,;18.25,-8.17,;17.48,-6.86,;15.94,-6.84,;15.17,-8.17,;16.5,-13.16,;16.48,-14.7,;17.83,-12.41,;17.83,-10.87,;19.16,-13.18,;20.49,-12.42,;21.82,-13.21,;21.82,-14.75,;23.15,-15.52,;24.48,-14.77,;24.48,-13.21,;23.15,-12.44,)| Show InChI InChI=1S/C39H55N7O5/c40-29-16-14-28(15-17-29)37(49)45-33(22-27-11-5-2-6-12-27)38(50)46-34(23-31-24-41-25-43-31)39(51)44-32(21-26-9-3-1-4-10-26)36(48)35(47)19-18-30-13-7-8-20-42-30/h2,5-8,11-13,20,24-26,28-29,32-36,47-48H,1,3-4,9-10,14-19,21-23,40H2,(H,41,43)(H,44,51)(H,45,49)(H,46,50)/t28-,29+,32-,33-,34-,35-,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.470 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045681
(4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cycloh...)Show SMILES N[C@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 |wU:31.33,10.10,4.7,1.0,41.45,wD:21.22,39.43,(-.88,-15.35,;.47,-14.59,;.5,-13.05,;1.83,-12.3,;3.16,-13.09,;3.13,-14.63,;1.8,-15.38,;4.49,-12.33,;4.51,-10.79,;5.82,-13.11,;7.17,-12.34,;7.17,-10.8,;6.4,-9.47,;4.84,-9.47,;4.07,-8.14,;4.84,-6.79,;6.38,-6.77,;7.17,-8.12,;8.5,-13.12,;8.48,-14.66,;9.83,-12.37,;11.16,-13.14,;11.14,-14.68,;12.47,-15.45,;13.89,-14.84,;14.92,-15.99,;14.12,-17.32,;12.63,-16.99,;12.49,-12.37,;12.51,-10.83,;13.82,-13.14,;15.17,-12.39,;15.17,-10.85,;15.94,-9.52,;17.48,-9.52,;18.25,-8.17,;17.48,-6.86,;15.94,-6.84,;15.17,-8.17,;16.5,-13.16,;16.48,-14.7,;17.83,-12.41,;17.83,-10.87,;19.16,-13.18,;20.49,-12.42,;21.82,-13.21,;21.82,-14.75,;23.15,-15.52,;24.48,-14.77,;24.48,-13.21,;23.15,-12.44,)| Show InChI InChI=1S/C39H55N7O5/c40-29-16-14-28(15-17-29)37(49)45-33(22-27-11-5-2-6-12-27)38(50)46-34(23-31-24-41-25-43-31)39(51)44-32(21-26-9-3-1-4-10-26)36(48)35(47)19-18-30-13-7-8-20-42-30/h2,5-8,11-13,20,24-26,28-29,32-36,47-48H,1,3-4,9-10,14-19,21-23,40H2,(H,41,43)(H,44,51)(H,45,49)(H,46,50)/t28-,29+,32-,33-,34-,35-,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045684
(3-(4-Amino-piperidine-1-sulfonyl)-2-benzyl-N-[1-(1...)Show SMILES NC1CCN(CC1)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H55N7O6S/c39-30-16-19-45(20-17-30)52(50,51)25-29(21-27-9-3-1-4-10-27)37(48)44-34(23-32-24-40-26-42-32)38(49)43-33(22-28-11-5-2-6-12-28)36(47)35(46)15-14-31-13-7-8-18-41-31/h1,3-4,7-10,13,18,24,26,28-30,33-36,46-47H,2,5-6,11-12,14-17,19-23,25,39H2,(H,40,42)(H,43,49)(H,44,48)/t29-,33+,34+,35+,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.540 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045682
(2-[4-(4-Amino-piperidin-1-yl)-2-benzyl-4-oxo-butyr...)Show SMILES CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H57N5O5/c1-2-11-32(41-37(47)29(24-27-12-5-3-6-13-27)26-35(45)43-22-19-30(39)20-23-43)38(48)42-33(25-28-14-7-4-8-15-28)36(46)34(44)18-17-31-16-9-10-21-40-31/h3,5-6,9-10,12-13,16,21,28-30,32-34,36,44,46H,2,4,7-8,11,14-15,17-20,22-26,39H2,1H3,(H,41,47)(H,42,48)/t29-,32+,33+,34+,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.680 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045688
(5-{1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-pyridi...)Show SMILES CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C40H56N6O7/c1-2-53-37(49)19-10-9-18-36(48)44-33(24-29-15-7-4-8-16-29)39(51)46-34(25-31-26-41-27-43-31)40(52)45-32(23-28-13-5-3-6-14-28)38(50)35(47)21-20-30-17-11-12-22-42-30/h4,7-8,11-12,15-17,22,26-28,32-35,38,47,50H,2-3,5-6,9-10,13-14,18-21,23-25H2,1H3,(H,41,43)(H,44,48)(H,45,52)(H,46,51)/t32-,33-,34-,35-,38+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.690 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045684
(3-(4-Amino-piperidine-1-sulfonyl)-2-benzyl-N-[1-(1...)Show SMILES NC1CCN(CC1)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H55N7O6S/c39-30-16-19-45(20-17-30)52(50,51)25-29(21-27-9-3-1-4-10-27)37(48)44-34(23-32-24-40-26-42-32)38(49)43-33(22-28-11-5-2-6-12-28)36(47)35(46)15-14-31-13-7-8-18-41-31/h1,3-4,7-10,13,18,24,26,28-30,33-36,46-47H,2,5-6,11-12,14-17,19-23,25,39H2,(H,40,42)(H,43,49)(H,44,48)/t29-,33+,34+,35+,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045688
(5-{1-[1-(1-Cyclohexylmethyl-2,3-dihydroxy-5-pyridi...)Show SMILES CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C40H56N6O7/c1-2-53-37(49)19-10-9-18-36(48)44-33(24-29-15-7-4-8-16-29)39(51)46-34(25-31-26-41-27-43-31)40(52)45-32(23-28-13-5-3-6-14-28)38(50)35(47)21-20-30-17-11-12-22-42-30/h4,7-8,11-12,15-17,22,26-28,32-35,38,47,50H,2-3,5-6,9-10,13-14,18-21,23-25H2,1H3,(H,41,43)(H,44,48)(H,45,52)(H,46,51)/t32-,33-,34-,35-,38+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.75 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Selectivity against rhesus monkey plasma renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045686
(4-(4-Amino-piperidin-1-yl)-N-[1-(1-cyclohexylmethy...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C43H57N7O5/c44-33-18-21-50(22-19-33)40(52)25-32(24-31-13-8-12-30-11-4-5-15-36(30)31)42(54)49-38(26-35-27-45-28-47-35)43(55)48-37(23-29-9-2-1-3-10-29)41(53)39(51)17-16-34-14-6-7-20-46-34/h4-8,11-15,20,27-29,32-33,37-39,41,51,53H,1-3,9-10,16-19,21-26,44H2,(H,45,47)(H,48,55)(H,49,54)/t32-,37+,38+,39+,41-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.790 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045690
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)Show SMILES O[C@@H](CCc1ccccn1)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 Show InChI InChI=1S/C38H52N6O6/c45-34(15-14-30-13-7-8-16-40-30)36(47)32(22-28-11-5-2-6-12-28)42-38(49)33(24-31-25-39-26-41-31)43-37(48)29(21-27-9-3-1-4-10-27)23-35(46)44-17-19-50-20-18-44/h1,3-4,7-10,13,16,25-26,28-29,32-34,36,45,47H,2,5-6,11-12,14-15,17-24H2,(H,39,41)(H,42,49)(H,43,48)/t29-,32+,33+,34+,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045690
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)Show SMILES O[C@@H](CCc1ccccn1)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1 Show InChI InChI=1S/C38H52N6O6/c45-34(15-14-30-13-7-8-16-40-30)36(47)32(22-28-11-5-2-6-12-28)42-38(49)33(24-31-25-39-26-41-31)43-37(48)29(21-27-9-3-1-4-10-27)23-35(46)44-17-19-50-20-18-44/h1,3-4,7-10,13,16,25-26,28-29,32-34,36,45,47H,2,5-6,11-12,14-15,17-24H2,(H,39,41)(H,42,49)(H,43,48)/t29-,32+,33+,34+,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Selectivity against guinea pig plasma renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045682
(2-[4-(4-Amino-piperidin-1-yl)-2-benzyl-4-oxo-butyr...)Show SMILES CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C38H57N5O5/c1-2-11-32(41-37(47)29(24-27-12-5-3-6-13-27)26-35(45)43-22-19-30(39)20-23-43)38(48)42-33(25-28-14-7-4-8-15-28)36(46)34(44)18-17-31-16-9-10-21-40-31/h3,5-6,9-10,12-13,16,21,28-30,32-34,36,44,46H,2,4,7-8,11,14-15,17-20,22-26,39H2,1H3,(H,41,47)(H,42,48)/t29-,32+,33+,34+,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Selectivity against sheep plasma renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50008524
(CHEMBL152610 | Methyl-{2-[methyl-(morpholine-4-car...)Show SMILES CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C38H59N7O11/c1-43(37(53)45-15-17-55-18-16-45)13-14-44(2)38(54)56-31(20-26-11-7-4-8-12-26)36(52)42-29(21-27-22-39-24-40-27)35(51)41-28(19-25-9-5-3-6-10-25)32(48)34(50)33(49)30(47)23-46/h4,7-8,11-12,22,24-25,28-34,46-50H,3,5-6,9-10,13-21,23H2,1-2H3,(H,39,40)(H,41,51)(H,42,52)/t28-,29?,30+,31-,32+,33+,34+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50008524
(CHEMBL152610 | Methyl-{2-[methyl-(morpholine-4-car...)Show SMILES CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C38H59N7O11/c1-43(37(53)45-15-17-55-18-16-45)13-14-44(2)38(54)56-31(20-26-11-7-4-8-12-26)36(52)42-29(21-27-22-39-24-40-27)35(51)41-28(19-25-9-5-3-6-10-25)32(48)34(50)33(49)30(47)23-46/h4,7-8,11-12,22,24-25,28-34,46-50H,3,5-6,9-10,13-21,23H2,1-2H3,(H,39,40)(H,41,51)(H,42,52)/t28-,29?,30+,31-,32+,33+,34+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human kidney renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045689
(4-Amino-cyclohexanecarboxylic acid [1-[1-(1-cycloh...)Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CC[C@H](N)CC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)cc1 |wU:31.32,7.7,11.10,14.14,41.44,wD:21.21,39.42,(4.81,-5.44,;4.07,-6.79,;4.84,-8.12,;4.07,-9.47,;4.84,-10.8,;6.4,-10.8,;7.17,-12.13,;7.17,-13.67,;5.82,-14.44,;4.49,-13.66,;4.51,-12.12,;3.16,-14.42,;1.83,-13.63,;.5,-14.38,;.47,-15.92,;-.88,-16.68,;1.8,-16.71,;3.13,-15.96,;8.5,-14.45,;8.48,-15.99,;9.83,-13.7,;11.16,-14.47,;11.14,-16.01,;12.47,-16.78,;13.89,-16.17,;14.92,-17.32,;14.12,-18.65,;12.63,-18.32,;12.49,-13.7,;12.51,-12.16,;13.82,-14.47,;15.17,-13.72,;15.17,-12.18,;15.94,-10.85,;15.17,-9.52,;15.94,-8.17,;17.48,-8.17,;18.25,-9.52,;17.48,-10.85,;16.5,-14.49,;16.48,-16.03,;17.83,-13.74,;17.83,-12.2,;19.16,-14.51,;20.49,-13.75,;21.82,-14.54,;21.82,-16.08,;23.15,-16.85,;24.48,-16.1,;24.48,-14.54,;23.15,-13.77,;7.17,-9.45,;6.38,-8.1,)| Show InChI InChI=1S/C40H57N7O6/c1-53-32-17-10-27(11-18-32)22-34(46-38(50)28-12-14-29(41)15-13-28)39(51)47-35(23-31-24-42-25-44-31)40(52)45-33(21-26-7-3-2-4-8-26)37(49)36(48)19-16-30-9-5-6-20-43-30/h5-6,9-11,17-18,20,24-26,28-29,33-37,48-49H,2-4,7-8,12-16,19,21-23,41H2,1H3,(H,42,44)(H,45,52)(H,46,50)(H,47,51)/t28-,29+,33-,34-,35-,36-,37+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50008520
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50008520
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50045689
(4-Amino-cyclohexanecarboxylic acid [1-[1-(1-cycloh...)Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H]2CC[C@H](N)CC2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)cc1 |wU:31.32,7.7,11.10,14.14,41.44,wD:21.21,39.42,(4.81,-5.44,;4.07,-6.79,;4.84,-8.12,;4.07,-9.47,;4.84,-10.8,;6.4,-10.8,;7.17,-12.13,;7.17,-13.67,;5.82,-14.44,;4.49,-13.66,;4.51,-12.12,;3.16,-14.42,;1.83,-13.63,;.5,-14.38,;.47,-15.92,;-.88,-16.68,;1.8,-16.71,;3.13,-15.96,;8.5,-14.45,;8.48,-15.99,;9.83,-13.7,;11.16,-14.47,;11.14,-16.01,;12.47,-16.78,;13.89,-16.17,;14.92,-17.32,;14.12,-18.65,;12.63,-18.32,;12.49,-13.7,;12.51,-12.16,;13.82,-14.47,;15.17,-13.72,;15.17,-12.18,;15.94,-10.85,;15.17,-9.52,;15.94,-8.17,;17.48,-8.17,;18.25,-9.52,;17.48,-10.85,;16.5,-14.49,;16.48,-16.03,;17.83,-13.74,;17.83,-12.2,;19.16,-14.51,;20.49,-13.75,;21.82,-14.54,;21.82,-16.08,;23.15,-16.85,;24.48,-16.1,;24.48,-14.54,;23.15,-13.77,;7.17,-9.45,;6.38,-8.1,)| Show InChI InChI=1S/C40H57N7O6/c1-53-32-17-10-27(11-18-32)22-34(46-38(50)28-12-14-29(41)15-13-28)39(51)47-35(23-31-24-42-25-44-31)40(52)45-33(21-26-7-3-2-4-8-26)37(49)36(48)19-16-30-9-5-6-20-43-30/h5-6,9-11,17-18,20,24-26,28-29,33-37,48-49H,2-4,7-8,12-16,19,21-23,41H2,1H3,(H,42,44)(H,45,52)(H,46,50)(H,47,51)/t28-,29+,33-,34-,35-,36-,37+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045683
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C39H55N7O5/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50)/t29-,33+,34+,35+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of purified human kidney renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50008520
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human kidney renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50008522
(4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cycloh...)Show SMILES N[C@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |wU:31.33,10.10,4.7,41.45,43.47,1.0,wD:39.43,45.49,(13.3,-11.59,;11.83,-11.13,;10.7,-12.18,;9.21,-11.73,;8.89,-10.22,;10.03,-9.18,;11.48,-9.64,;7.42,-9.77,;6.25,-10.76,;7.15,-8.26,;5.7,-7.72,;4.52,-8.72,;3.05,-8.27,;2.7,-6.76,;1.22,-6.32,;.1,-7.38,;.45,-8.88,;1.92,-9.33,;5.43,-6.22,;6.61,-5.22,;3.98,-5.69,;3.98,-4.05,;2.74,-3.19,;1.5,-4.1,;1.5,-5.63,;.05,-6.13,;-.86,-4.92,;.03,-3.63,;5.49,-3.32,;5.44,-2.02,;6.95,-3.16,;8.28,-2.39,;8.28,-.85,;6.95,-.08,;5.59,-.85,;4.28,-.05,;4.28,1.49,;5.63,2.24,;6.95,1.47,;9.61,-3.16,;9.61,-4.7,;10.94,-2.39,;10.94,-.85,;12.28,-3.16,;12.28,-4.7,;13.62,-2.39,;13.62,-.85,;14.96,-3.16,;16.3,-2.39,)| Show InChI InChI=1S/C35H54N6O8/c36-24-13-11-23(12-14-24)33(47)40-27(16-22-9-5-2-6-10-22)34(48)41-28(17-25-18-37-20-38-25)35(49)39-26(15-21-7-3-1-4-8-21)30(44)32(46)31(45)29(43)19-42/h2,5-6,9-10,18,20-21,23-24,26-32,42-46H,1,3-4,7-8,11-17,19,36H2,(H,37,38)(H,39,49)(H,40,47)(H,41,48)/t23-,24+,26-,27-,28?,29+,30+,31+,32+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human kidney renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045683
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C39H55N7O5/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50)/t29-,33+,34+,35+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
In vitro inhibition of renin in human plasma |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50045683
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1 Show InChI InChI=1S/C39H55N7O5/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50)/t29-,33+,34+,35+,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Selectivity against dog plasma renin |
J Med Chem 36: 2788-800 (1993)
BindingDB Entry DOI: 10.7270/Q24J0D61 |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50008522
(4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cycloh...)Show SMILES N[C@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO |wU:31.33,10.10,4.7,41.45,43.47,1.0,wD:39.43,45.49,(13.3,-11.59,;11.83,-11.13,;10.7,-12.18,;9.21,-11.73,;8.89,-10.22,;10.03,-9.18,;11.48,-9.64,;7.42,-9.77,;6.25,-10.76,;7.15,-8.26,;5.7,-7.72,;4.52,-8.72,;3.05,-8.27,;2.7,-6.76,;1.22,-6.32,;.1,-7.38,;.45,-8.88,;1.92,-9.33,;5.43,-6.22,;6.61,-5.22,;3.98,-5.69,;3.98,-4.05,;2.74,-3.19,;1.5,-4.1,;1.5,-5.63,;.05,-6.13,;-.86,-4.92,;.03,-3.63,;5.49,-3.32,;5.44,-2.02,;6.95,-3.16,;8.28,-2.39,;8.28,-.85,;6.95,-.08,;5.59,-.85,;4.28,-.05,;4.28,1.49,;5.63,2.24,;6.95,1.47,;9.61,-3.16,;9.61,-4.7,;10.94,-2.39,;10.94,-.85,;12.28,-3.16,;12.28,-4.7,;13.62,-2.39,;13.62,-.85,;14.96,-3.16,;16.3,-2.39,)| Show InChI InChI=1S/C35H54N6O8/c36-24-13-11-23(12-14-24)33(47)40-27(16-22-9-5-2-6-10-22)34(48)41-28(17-25-18-37-20-38-25)35(49)39-26(15-21-7-3-1-4-8-21)30(44)32(46)31(45)29(43)19-42/h2,5-6,9-10,18,20-21,23-24,26-32,42-46H,1,3-4,7-8,11-17,19,36H2,(H,37,38)(H,39,49)(H,40,47)(H,41,48)/t23-,24+,26-,27-,28?,29+,30+,31+,32+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of sheep plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50230367
(CHEMBL3143442)Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C33H56N4O8/c1-4-12-23(35-32(44)25(18-22-15-10-7-11-16-22)37-33(45)27(34)20(3)5-2)31(43)36-24(17-21-13-8-6-9-14-21)28(40)30(42)29(41)26(39)19-38/h7,10-11,15-16,20-21,23-30,38-42H,4-6,8-9,12-14,17-19,34H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)/t20-,23-,24-,25-,26+,27-,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of rhesus monkey plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50008520
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50230367
(CHEMBL3143442)Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C33H56N4O8/c1-4-12-23(35-32(44)25(18-22-15-10-7-11-16-22)37-33(45)27(34)20(3)5-2)31(43)36-24(17-21-13-8-6-9-14-21)28(40)30(42)29(41)26(39)19-38/h7,10-11,15-16,20-21,23-30,38-42H,4-6,8-9,12-14,17-19,34H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)/t20-,23-,24-,25-,26+,27-,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human kidney renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50008520
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of dog plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Renin
(Homo sapiens (Human)) | BDBM50230366
(CHEMBL3143445)Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO Show InChI InChI=1S/C33H56N4O8/c1-4-12-23(35-32(44)25(18-22-15-10-7-11-16-22)37-33(45)27(34)20(3)5-2)31(43)36-24(17-21-13-8-6-9-14-21)28(40)30(42)29(41)26(39)19-38/h7,10-11,15-16,20-21,23-30,38-42H,4-6,8-9,12-14,17-19,34H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)/t20-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human kidney renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50123521
(CHEMBL317791 | [2'-(2-Pyridin-2-yl-ethylcarbamoyl)...)Show SMILES C[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1 Show InChI InChI=1S/C30H29N3O3/c1-22(23-11-3-2-4-12-23)36-30(35)33-21-24-13-5-6-15-26(24)27-16-7-8-17-28(27)29(34)32-20-18-25-14-9-10-19-31-25/h2-17,19,22H,18,20-21H2,1H3,(H,32,34)(H,33,35)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes |
J Med Chem 46: 486-98 (2003)
Article DOI: 10.1021/jm0210461
BindingDB Entry DOI: 10.7270/Q2RJ4HTF |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50123521
(CHEMBL317791 | [2'-(2-Pyridin-2-yl-ethylcarbamoyl)...)Show SMILES C[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1 Show InChI InChI=1S/C30H29N3O3/c1-22(23-11-3-2-4-12-23)36-30(35)33-21-24-13-5-6-15-26(24)27-16-7-8-17-28(27)29(34)32-20-18-25-14-9-10-19-31-25/h2-17,19,22H,18,20-21H2,1H3,(H,32,34)(H,33,35)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes |
Bioorg Med Chem Lett 14: 2823-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.057
BindingDB Entry DOI: 10.7270/Q2RR1XPJ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50123525
(CHEMBL146482 | [2'-(1-Carbamoyl-3-methyl-butylcarb...)Show SMILES CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1)C(N)=O Show InChI InChI=1S/C28H31N3O4/c1-19(2)16-25(26(29)32)31-27(33)24-15-9-8-14-23(24)22-13-7-6-12-21(22)17-30-28(34)35-18-20-10-4-3-5-11-20/h3-15,19,25H,16-18H2,1-2H3,(H2,29,32)(H,30,34)(H,31,33)/t25-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes |
J Med Chem 46: 486-98 (2003)
Article DOI: 10.1021/jm0210461
BindingDB Entry DOI: 10.7270/Q2RJ4HTF |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50123507
(2'-[(3-Phenyl-butyrylamino)-methyl]-biphenyl-2-car...)Show SMILES C[C@H](CC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1 Show InChI InChI=1S/C31H31N3O2/c1-23(24-11-3-2-4-12-24)21-30(35)34-22-25-13-5-6-15-27(25)28-16-7-8-17-29(28)31(36)33-20-18-26-14-9-10-19-32-26/h2-17,19,23H,18,20-22H2,1H3,(H,33,36)(H,34,35)/t23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes |
J Med Chem 46: 486-98 (2003)
Article DOI: 10.1021/jm0210461
BindingDB Entry DOI: 10.7270/Q2RJ4HTF |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50123528
(CHEMBL148356 | {2-[2-(Cyclopropylmethyl-carbamoyl)...)Show SMILES C[C@H](OC(=O)NCc1ccccc1-c1cccnc1C(=O)NCC1CC1)c1ccccc1 Show InChI InChI=1S/C26H27N3O3/c1-18(20-8-3-2-4-9-20)32-26(31)29-17-21-10-5-6-11-22(21)23-12-7-15-27-24(23)25(30)28-16-19-13-14-19/h2-12,15,18-19H,13-14,16-17H2,1H3,(H,28,30)(H,29,31)/t18-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes |
J Med Chem 46: 486-98 (2003)
Article DOI: 10.1021/jm0210461
BindingDB Entry DOI: 10.7270/Q2RJ4HTF |
More data for this
Ligand-Target Pair | |
Renin
(Homo sapiens (Human)) | BDBM50230366
(CHEMBL3143445)Show SMILES CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO Show InChI InChI=1S/C33H56N4O8/c1-4-12-23(35-32(44)25(18-22-15-10-7-11-16-22)37-33(45)27(34)20(3)5-2)31(43)36-24(17-21-13-8-6-9-14-21)28(40)30(42)29(41)26(39)19-38/h7,10-11,15-16,20-21,23-30,38-42H,4-6,8-9,12-14,17-19,34H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)/t20-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 420 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoechst AG
Curated by ChEMBL
| Assay Description
Concentration required for 50% inhibition of human plasma renin |
J Med Chem 35: 559-67 (1992)
BindingDB Entry DOI: 10.7270/Q24748TV |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50146386
(5-Methoxy-N-((S)-1-phenyl-propyl)-2-(toluene-4-sul...)Show SMILES CC[C@H](NC(=O)c1cc(OC)ccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 Show InChI InChI=1S/C24H26N2O4S/c1-4-22(18-8-6-5-7-9-18)25-24(27)21-16-19(30-3)12-15-23(21)26-31(28,29)20-13-10-17(2)11-14-20/h5-16,22,26H,4H2,1-3H3,(H,25,27)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes |
Bioorg Med Chem Lett 14: 2823-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.057
BindingDB Entry DOI: 10.7270/Q2RR1XPJ |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily A member 5
(Homo sapiens (Human)) | BDBM50146378
(CHEMBL319310 | N-Benzyl-N-(1H-pyrazol-3-ylmethyl)-...)Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)N(Cc1ccn[nH]1)Cc1ccccc1 Show InChI InChI=1S/C25H24N4O3S/c1-19-11-13-22(14-12-19)33(31,32)28-24-10-6-5-9-23(24)25(30)29(18-21-15-16-26-27-21)17-20-7-3-2-4-8-20/h2-16,28H,17-18H2,1H3,(H,26,27) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Aventis Pharma Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes |
Bioorg Med Chem Lett 14: 2823-7 (2004)
Article DOI: 10.1016/j.bmcl.2004.03.057
BindingDB Entry DOI: 10.7270/Q2RR1XPJ |
More data for this
Ligand-Target Pair | |
Search and Browse
