BDBM50498059 CHEMBL3394250

SMILES: CC(C)c1ccc(COc2cccc(c2)-c2cc([S+](C)[O-])c(C#N)c(=O)[nH]2)cc1

InChI Key: InChIKey=ZETCXKVUHXHOLJ-UHFFFAOYSA-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 = 50498059   

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
Thymidylate kinase (Mycobacterium tuberculosis)	BDBM50498059 (CHEMBL3394250) Show SMILES CC(C)c1ccc(COc2cccc(c2)-c2cc([S+](C)[O-])c(C#N)c(=O)[nH]2)cc1 Show InChI InChI=1S/C23H22N2O3S/c1-15(2)17-9-7-16(8-10-17)14-28-19-6-4-5-18(11-19)21-12-22(29(3)27)20(13-24)23(26)25-21/h4-12,15H,14H2,1-3H3,(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate kinase-lactate dehydrogenase coupled assay				J Med Chem 58: 753-66 (2015) Article DOI: 10.1021/jm5012947 BindingDB Entry DOI: 10.7270/Q2JS9TD7
					More data for this Ligand-Target Pair