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BDBM188491 Triazole 1c

SMILES: CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C

InChI Key: InChIKey=WAMHSAKMZVUOGV-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 188491   
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 kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188491
PNG
(Triazole 1c)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
Show InChI InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 1.04E+4n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


J Biol Chem 288: 18260-70 (2013)


Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pantothenate kinase (PanK)


(Mycobacterium tuberculosis ATCC 25618/H37Rv)
BDBM188491
PNG
(Triazole 1c)
Show SMILES CC(NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCc2ccc(F)cc2)n1C
Show InChI InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 150n/an/an/an/an/an/a



Uppsala University



Assay Description
Briefly, MtPanK activity was measured in a pyruvate kinaselactate dehydrogenase-coupled assay where the reaction rate was determined by spectrophotom...


J Biol Chem 288: 18260-70 (2013)


Article DOI: 10.1074/jbc.M113.476473
BindingDB Entry DOI: 10.7270/Q27H1HDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)