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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Enoyl-ACP Reductase (InhA)' and Ligand = 'BDBM50448876'   
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
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50448876
PNG
(CHEMBL3125265)
Show SMILES COC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(nn1C)C1CC1 |r|
Show InChI InChI=1S/C25H27N5O6/c1-29-19(10-18(28-29)14-7-8-14)24(33)27-15-9-20(23(32)26-11-22(31)35-2)30(12-15)25(34)17-13-36-21-6-4-3-5-16(17)21/h3-6,10,13-15,20H,7-9,11-12H2,1-2H3,(H,26,32)(H,27,33)/t15-,20+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)


Article DOI: 10.1021/jm401326j
BindingDB Entry DOI: 10.7270/Q2NP25XB
More data for this
Ligand-Target Pair