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BDBM50448842 CHEMBL3125243

SMILES: CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2cnc(C)cn2)n(C)n1

InChI Key: InChIKey=ICMRJFLDHVAJQV-JPYJTQIMSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50448842   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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...)
BDBM50448842
PNG
(CHEMBL3125243)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2cnc(C)cn2)n(C)n1 |r|
Show InChI InChI=1S/C27H29N7O4/c1-4-17-9-22(33(3)32-17)26(36)31-18-10-23(25(35)30-13-19-12-28-16(2)11-29-19)34(14-18)27(37)21-15-38-24-8-6-5-7-20(21)24/h5-9,11-12,15,18,23H,4,10,13-14H2,1-3H3,(H,30,35)(H,31,36)/t18-,23+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/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