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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50023096'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM50023096
PNG
(Boc-Phe-His-Sta-Leu-(+)-alpha-phenylthylamide | CH...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C42H61N7O7/c1-26(2)19-32(36(50)23-37(51)46-33(20-27(3)4)38(52)45-28(5)30-17-13-10-14-18-30)47-40(54)35(22-31-24-43-25-44-31)48-39(53)34(21-29-15-11-9-12-16-29)49-41(55)56-42(6,7)8/h9-18,24-28,32-36,50H,19-23H2,1-8H3,(H,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)(H,49,55)/t28?,32?,33-,34-,35-,36?/m0/s1
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Article
PubMed
6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023096
PNG
(Boc-Phe-His-Sta-Leu-(+)-alpha-phenylthylamide | CH...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C42H61N7O7/c1-26(2)19-32(36(50)23-37(51)46-33(20-27(3)4)38(52)45-28(5)30-17-13-10-14-18-30)47-40(54)35(22-31-24-43-25-44-31)48-39(53)34(21-29-15-11-9-12-16-29)49-41(55)56-42(6,7)8/h9-18,24-28,32-36,50H,19-23H2,1-8H3,(H,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)(H,49,55)/t28?,32?,33-,34-,35-,36?/m0/s1
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19n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50023096
PNG
(Boc-Phe-His-Sta-Leu-(+)-alpha-phenylthylamide | CH...)
Show SMILES CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C42H61N7O7/c1-26(2)19-32(36(50)23-37(51)46-33(20-27(3)4)38(52)45-28(5)30-17-13-10-14-18-30)47-40(54)35(22-31-24-43-25-44-31)48-39(53)34(21-29-15-11-9-12-16-29)49-41(55)56-42(6,7)8/h9-18,24-28,32-36,50H,19-23H2,1-8H3,(H,43,44)(H,45,52)(H,46,51)(H,47,54)(H,48,53)(H,49,55)/t28?,32?,33-,34-,35-,36?/m0/s1
PDB
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PubMed
100n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1853-7 (1987)


Article DOI: 10.1021/jm00393a029
BindingDB Entry DOI: 10.7270/Q2C24VDZ
More data for this
Ligand-Target Pair