BDBM50382353 CHEMBL2024336

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

InChI Key: InChIKey=LBDVGJVEQNBEHC-QENOOWRWSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50382353   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
1,4-Dihydroxy-2-naphthoyl-CoA synthase (Mycobacterium tuberculosis)	BDBM50382353 (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 |r| 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 AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.35E+4	n/a	n/a	n/a	n/a	n/a	n/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