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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM17967'   
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))
BDBM17967
PNG
(CHEMBL411885 | Ketopiperazine-based compound, 16 |...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCNC(C)=O)c3c2)CNCC1=O |r|
Show InChI InChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/m1/s1
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Article
PubMed
n/an/a 0.300n/an/an/an/a7.422



Pfizer



Assay Description
The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...


Bioorg Med Chem 13: 2657-64 (2005)


Article DOI: 10.1016/j.bmc.2005.01.048
BindingDB Entry DOI: 10.7270/Q2KP80D6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM17967
PNG
(CHEMBL411885 | Ketopiperazine-based compound, 16 |...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCNC(C)=O)c3c2)CNCC1=O |r|
Show InChI InChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against renin in fluorescent tGFP assay


Bioorg Med Chem Lett 15: 4713-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.063
BindingDB Entry DOI: 10.7270/Q2SF2VP9
More data for this
Ligand-Target Pair