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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '1,4-Dihydroxy-2-naphthoyl-CoA synthase' and Ligand = 'BDBM50382345'   
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)
BDBM50382345
PNG
(CHEMBL2024346)
Show SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSCCC(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C30H42Cl2N7O17P3S/c1-30(2,25(43)28(44)35-7-5-21(41)34-8-10-60-9-6-19(40)17-4-3-16(31)11-18(17)32)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(42)29(54-20)39-15-38-22-26(33)36-14-37-27(22)39/h3-4,11,14-15,20,23-25,29,42-43H,5-10,12-13H2,1-2H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20-,23-,24-,25+,29-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+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