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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50012923'   
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))
BDBM50012923
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NCc1cccc(CN)c1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C48H63N9O4/c1-31(2)21-40-46-56-55-45(57(46)30-42(52-40)37-18-9-6-10-19-37)38(24-36-17-12-20-50-28-36)47(60)54-44(59)26-43(58)39(25-33-13-7-5-8-14-33)53-48(61)41(22-32(3)4)51-29-35-16-11-15-34(23-35)27-49/h6,9-12,15-20,23,28,30-33,38-39,41,43,51,58H,5,7-8,13-14,21-22,24-27,29,49H2,1-4H3,(H,53,61)(H,54,59,60)
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Article
PubMed
n/an/a 1.70n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen


J Med Chem 33: 2326-34 (1990)


Article DOI: 10.1021/jm00171a005
BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50012923
PNG
(2-(3-Aminomethyl-benzylamino)-4-methyl-pentanoic a...)
Show SMILES CC(C)CC(NCc1cccc(CN)c1)C(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(=O)C(Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1
Show InChI InChI=1S/C48H63N9O4/c1-31(2)21-40-46-56-55-45(57(46)30-42(52-40)37-18-9-6-10-19-37)38(24-36-17-12-20-50-28-36)47(60)54-44(59)26-43(58)39(25-33-13-7-5-8-14-33)53-48(61)41(22-32(3)4)51-29-35-16-11-15-34(23-35)27-49/h6,9-12,15-20,23,28,30-33,38-39,41,43,51,58H,5,7-8,13-14,21-22,24-27,29,49H2,1-4H3,(H,53,61)(H,54,59,60)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 190n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen


J Med Chem 33: 2326-34 (1990)


Article DOI: 10.1021/jm00171a005
BindingDB Entry DOI: 10.7270/Q2H13105
More data for this
Ligand-Target Pair