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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 = 'BDBM50382353'   
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)
BDBM50382353
PNG
(CHEMBL2024336)
Show SMILES COc1ccc(cc1)C(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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(O)=O
Show InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(43)29(44)35-9-8-22(41)34-10-11-63-21(31(45)46)12-19(40)17-4-6-18(54-3)7-5-17)14-56-62(52,53)59-61(50,51)55-13-20-25(58-60(47,48)49)24(42)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h4-7,15-16,20-21,24-26,30,42-43H,8-14H2,1-3H3,(H,34,41)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,21?,24-,25-,26+,30-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.35E+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