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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)' and Ligand = 'BDBM50134355'   
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-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134355
PNG
(5-(4-tert-Butyl-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,11H,10H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.30E+4n/an/an/an/an/an/a



The University of Birmingham

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against the recombinant Mycobacterium tuberculosis Beta-ketoacyl-ACP synthase III mtFabH condensing enzyme.


Bioorg Med Chem Lett 13: 3685-8 (2003)


BindingDB Entry DOI: 10.7270/Q20864R5
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134355
PNG
(5-(4-tert-Butyl-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,11H,10H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair
β-Ketoacyl-acyl carrier protein (ACP) synthase III (FabH)


(Mycobacterium tuberculosis)
BDBM50134355
PNG
(5-(4-tert-Butyl-benzyl)-4-hydroxy-3,5-dimethyl-5H-...)
Show SMILES CC1C(=O)SC(C)(Cc2ccc(cc2)C(C)(C)C)C1=O
Show InChI InChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,11H,10H2,1-5H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibitory activity against KasA from Mycobacterium tuberculosis H37Rv


J Med Chem 49: 159-71 (2006)


Article DOI: 10.1021/jm050825p
BindingDB Entry DOI: 10.7270/Q2NG4RDB
More data for this
Ligand-Target Pair