BDBM50223916 6-(4-(4-methylpiperazin-1-yl)benzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile::CHEMBL250990

SMILES: CN1CCN(CC1)c1ccc(Cc2cc3cnc(nc3n2CC(C)(C)C)C#N)cc1

InChI Key: InChIKey=VCEFQDXDAGFOMI-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 = 50223916   

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
Cathepsin S (Homo sapiens (Human))	BDBM50223916 (6-(4-(4-methylpiperazin-1-yl)benzyl)-7-neopentyl-7...) Show SMILES CN1CCN(CC1)c1ccc(Cc2cc3cnc(nc3n2CC(C)(C)C)C#N)cc1 Show InChI InChI=1S/C24H30N6/c1-24(2,3)17-30-21(14-19-16-26-22(15-25)27-23(19)30)13-18-5-7-20(8-6-18)29-11-9-28(4)10-12-29/h5-8,14,16H,9-13,17H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of cathepsin S by fluorescence assay				Bioorg Med Chem Lett 17: 6096-100 (2007) Article DOI: 10.1016/j.bmcl.2007.09.047 BindingDB Entry DOI: 10.7270/Q2G160K6
					More data for this Ligand-Target Pair