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PDB code 4XX4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit 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))
BDBM50065391
PNG
(CHEMBL3401342)
Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)N2C[C@H](CC2=O)c2ccccc2)C(=N)N1 |r|
Show InChI InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1
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MMDB

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Article
PubMed
44n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


Bioorg Med Chem Lett 25: 1592-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.02.003
BindingDB Entry DOI: 10.7270/Q2X63PMJ
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