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BDBM50448886 CHEMBL3125255

SMILES: CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)n(C)n1

InChI Key: InChIKey=WICFMCIKXPEQKH-GJZUVCINSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50448886   
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...)
BDBM50448886
PNG
(CHEMBL3125255)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)n(C)n1 |r|
Show InChI InChI=1S/C31H30FN7O4/c1-3-21-14-25(37(2)35-21)29(40)33-22-15-26(39(17-22)31(42)24-18-43-27-7-5-4-6-23(24)27)30(41)34-28-12-13-38(36-28)16-19-8-10-20(32)11-9-19/h4-14,18,22,26H,3,15-17H2,1-2H3,(H,33,40)(H,34,36,41)/t22-,26+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/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