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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM17996'   
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))
BDBM17996
PNG
(1,4-benzoxazin-3-one, 33 | N-{2-[(2S)-6-(2,4-diami...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@](C)(C(=O)N(CCNC(C)=O)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1
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PC cid
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Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer


J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM17996
PNG
(1,4-benzoxazin-3-one, 33 | N-{2-[(2S)-6-(2,4-diami...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@](C)(C(=O)N(CCNC(C)=O)c2c1)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N6O3/c1-4-18-21(22(26)30-24(27)29-18)16-10-11-20-19(14-16)31(13-12-28-15(2)32)23(33)25(3,34-20)17-8-6-5-7-9-17/h5-11,14H,4,12-13H2,1-3H3,(H,28,32)(H4,26,27,29,30)/t25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



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 15: 5912-49 (2007)


Article DOI: 10.1016/j.bmc.2007.05.069
BindingDB Entry DOI: 10.7270/Q2FX77QX
More data for this
Ligand-Target Pair
3D
3D Structure (docked)