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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50011695'   
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))
BDBM50011695
PNG
(CHEMBL170287 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.5n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011695
PNG
(CHEMBL170287 | {1-[1-[1-Cyclohexylmethyl-2-(5-ethy...)
Show SMILES CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h8,11-12,15-16,21-23,26-31,43H,6-7,9-10,13-14,17-20H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 34: 887-900 (1991)


Article DOI: 10.1021/jm00107a004
BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair