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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 = 'BDBM50191274'   
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...)
BDBM50191274
PNG
(CHEMBL3956359)
Show SMILES C\C(CCC(=O)Nc1ccc(F)cc1)=N/NC(=O)c1ccc(cc1)-n1cccc1
Show InChI InChI=1S/C22H21FN4O2/c1-16(4-13-21(28)24-19-9-7-18(23)8-10-19)25-26-22(29)17-5-11-20(12-6-17)27-14-2-3-15-27/h2-3,5-12,14-15H,4,13H2,1H3,(H,24,28)(H,26,29)/b25-16+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 7.69E+3n/an/an/an/an/an/a



S.E.T's College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged recombinant Mycobacterium tuberculosis InhA expressed in protease-deficient Escherichia coli (BL21) using trans-2-dodecenoy...


Eur J Med Chem 121: 21-39 (2016)


BindingDB Entry DOI: 10.7270/Q2GF0WF1
More data for this
Ligand-Target Pair