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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '1,4-Dihydroxy-2-naphthoyl-CoA synthase' and Ligand = 'BDBM50382344'   
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
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382344
PNG
(CHEMBL2024254)
Show SMILES C[C@H](NC(CC(=O)c1ccc(F)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.44E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair
1,4-Dihydroxy-2-naphthoyl-CoA synthase


(Mycobacterium tuberculosis)
BDBM50382344
PNG
(CHEMBL2024254)
Show SMILES C[C@H](NC(CC(=O)c1ccc(F)cc1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MenB expressed in Escherichia coli BL21 (DE3) assessed as formation of DHNA-CoA from OSB-CoA by enzyme coupl...


ACS Med Chem Lett 2: 818-823 (2011)


Article DOI: 10.1021/ml200141e
BindingDB Entry DOI: 10.7270/Q2B56KRM
More data for this
Ligand-Target Pair