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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50314653'   
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))
BDBM50314653
PNG
((S)-3-amino-N-(2-chloro-5-(3-cyanopropyl)benzyl)-N...)
Show SMILES Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](CN)C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O2/c1-23-17-31(36)33(32(37)18-23)42-16-4-6-24-7-9-26(10-8-24)19-27(21-39)34(41)40(29-12-13-29)22-28-20-25(5-2-3-15-38)11-14-30(28)35/h7-11,14,17-18,20,27,29H,2-6,12-13,16,19,21-22,39H2,1H3/t27-/m0/s1
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PC cid
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Similars

Article
PubMed
n/an/a 0.110n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer at pH 7.4


Bioorg Med Chem Lett 20: 2204-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.036
BindingDB Entry DOI: 10.7270/Q2W37WGD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50314653
PNG
((S)-3-amino-N-(2-chloro-5-(3-cyanopropyl)benzyl)-N...)
Show SMILES Cc1cc(Cl)c(OCCCc2ccc(C[C@@H](CN)C(=O)N(Cc3cc(CCCC#N)ccc3Cl)C3CC3)cc2)c(Cl)c1 |r|
Show InChI InChI=1S/C34H38Cl3N3O2/c1-23-17-31(36)33(32(37)18-23)42-16-4-6-24-7-9-26(10-8-24)19-27(21-39)34(41)40(29-12-13-29)22-28-20-25(5-2-3-15-38)11-14-30(28)35/h7-11,14,17-18,20,27,29H,2-6,12-13,16,19,21-22,39H2,1H3/t27-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.60n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in human citrated-plasma


Bioorg Med Chem Lett 20: 2204-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.036
BindingDB Entry DOI: 10.7270/Q2W37WGD
More data for this
Ligand-Target Pair