BDBM50381135 CHEMBL2017736

SMILES: CN1CCC(CNc2cc(Nc3cc(n[nH]3)C3CC3)nc(n2)-c2cccc(c2)C#N)CC1

InChI Key: InChIKey=LPXXFUOLEXGIOJ-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 = 50381135   

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
Serine/threonine-protein kinase pknB (Mycobacterium tuberculosis)	BDBM50381135 (CHEMBL2017736) Show SMILES CN1CCC(CNc2cc(Nc3cc(n[nH]3)C3CC3)nc(n2)-c2cccc(c2)C#N)CC1 Show InChI InChI=1S/C24H28N8/c1-32-9-7-16(8-10-32)15-26-21-13-22(27-23-12-20(30-31-23)18-5-6-18)29-24(28-21)19-4-2-3-17(11-19)14-25/h2-4,11-13,16,18H,5-10,15H2,1H3,(H3,26,27,28,29,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
MRC Technology Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins				Bioorg Med Chem Lett 22: 3349-53 (2012) Article DOI: 10.1016/j.bmcl.2012.02.107 BindingDB Entry DOI: 10.7270/Q22Z16JX
					More data for this Ligand-Target Pair