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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50406420'   
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))
BDBM50406420
PNG
(CHEMBL2115367)
Show SMILES CC(C)CC(NC(=O)CC(N)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C46H60N10O3/c1-30(2)22-39-44-55-54-43(56(44)29-41(51-39)34-17-9-6-10-18-34)36(24-33-16-13-20-48-27-33)45(58)53-38(25-32-14-7-5-8-15-32)37(47)26-42(57)52-40(23-31(3)4)46(59)50-28-35-19-11-12-21-49-35/h6,9-13,16-21,27,29-32,36-38,40H,5,7-8,14-15,22-26,28,47H2,1-4H3,(H,50,59)(H,52,57)(H,53,58)/t36-,37?,38-,40?/m0/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 34: 151-7 (1991)


Article DOI: 10.1021/jm00105a022
BindingDB Entry DOI: 10.7270/Q2251H5S
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50406420
PNG
(CHEMBL2115367)
Show SMILES CC(C)CC(NC(=O)CC(N)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cccnc1)c1nnc2c(CC(C)C)nc(cn12)-c1ccccc1)C(=O)NCc1ccccn1
Show InChI InChI=1S/C46H60N10O3/c1-30(2)22-39-44-55-54-43(56(44)29-41(51-39)34-17-9-6-10-18-34)36(24-33-16-13-20-48-27-33)45(58)53-38(25-32-14-7-5-8-15-32)37(47)26-42(57)52-40(23-31(3)4)46(59)50-28-35-19-11-12-21-49-35/h6,9-13,16-21,27,29-32,36-38,40H,5,7-8,14-15,22-26,28,47H2,1-4H3,(H,50,59)(H,52,57)(H,53,58)/t36-,37?,38-,40?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human renin


J Med Chem 34: 151-7 (1991)


Article DOI: 10.1021/jm00105a022
BindingDB Entry DOI: 10.7270/Q2251H5S
More data for this
Ligand-Target Pair