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Compile Data Set for Download or QSAR

Found 1 hit from Cambridge Crystallographic Data Centre   
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
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50180855
PNG
(CHEMBL3818314)
Show SMILES COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)NS(=O)(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H17F3N2O6S/c1-31-15-6-7-16-13(8-15)9-17(25(16)10-18(26)27)19(28)24-32(29,30)11-12-2-4-14(5-3-12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)(H,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Cambridge Crystallographic Data Centre

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli


J Med Chem 59: 4314-25 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01980
BindingDB Entry DOI: 10.7270/Q2222WQV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)