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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM17943'   
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))
BDBM17943
PNG
(Renin nonpeptide inhibitor, 3 | methyl (3S)-1-[(5S...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](Cc2ccccc12)C(=O)OC |r|
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
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PC sid
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Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


Eur J Med Chem 46: 2469-76 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.035
BindingDB Entry DOI: 10.7270/Q2GM87NM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM17943
PNG
(Renin nonpeptide inhibitor, 3 | methyl (3S)-1-[(5S...)
Show SMILES CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](Cc2ccccc12)C(=O)OC |r|
Show InChI InChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20+,21+,23+/m1/s1
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Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 0.800n/an/an/an/a7.237



Novartis Pharmaceuticals



Assay Description
In vitro potencies of compounds against purified human recombinant renin were determined by its cleavage of substrate angiotensinogen. The angiotensi...


Chem Biol 7: 493-504 (2000)


Article DOI: 10.1016/S1074-5521(00)00134-4
BindingDB Entry DOI: 10.7270/Q2V40SGJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)