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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 293.3
BDBM214777

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
β-ketoacyl-ACP synthase I (C171Q KasA)


(Mycobacterium tuberculosis)
BDBM214777
PNG
(TLM18)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O
Show InChI InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
3.84E+5n/an/an/an/an/an/a8.5n/a



University of Wuerzburg



Assay Description
Binding of TLM18 to wild-type and mutant KasA was quantified by monitoring changes in the intrinsic tryptophan fluorescence of the enzyme at waveleng...


J Biol Chem 288: 34190-204 (2013)


Article DOI: 10.1074/jbc.M113.511436
BindingDB Entry DOI: 10.7270/Q22F7M8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-ketoacyl-ACP synthase (KasA)


(Mycobacterium tuberculosis)
BDBM214777
PNG
(TLM18)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCN=[N+]=[N-])=C1O
Show InChI InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 1.12E+5n/an/an/a8.5n/a



University of Wuerzburg



Assay Description
Binding of TLM18 to wild-type and mutant KasA was quantified by monitoring changes in the intrinsic tryptophan fluorescence of the enzyme at waveleng...


J Biol Chem 288: 34190-204 (2013)


Article DOI: 10.1074/jbc.M113.511436
BindingDB Entry DOI: 10.7270/Q22F7M8D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)