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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 = 'BDBM50382349'   
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)
BDBM50382349
PNG
(CHEMBL2024341)
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)NCCSC(CC(=O)c1ccccc1[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C31H43N8O21P3S/c1-31(2,25(43)28(44)34-8-7-21(41)33-9-10-64-20(30(45)46)11-18(40)16-5-3-4-6-17(16)39(47)48)13-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(42)29(58-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19-20,23-25,29,42-43H,7-13H2,1-2H3,(H,33,41)(H,34,44)(H,45,46)(H,52,53)(H,54,55)(H2,32,35,36)(H2,49,50,51)/t19-,20?,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 154n/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