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PDB code 4GJA

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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

  (340/340 = 100%)
(Homo sapiens (Human))
BDBM50427037
PNG
(CHEMBL2322204)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CNC[C@H](C1)C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1
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PDB
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin

  (340/340 = 100%)
(Homo sapiens (Human))
BDBM50427037
PNG
(CHEMBL2322204)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CNC[C@H](C1)C(=O)NCC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate a...


J Med Chem 56: 2196-206 (2013)


Article DOI: 10.1021/jm301706j
BindingDB Entry DOI: 10.7270/Q25X2B8Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output