BDBM50223927 CHEMBL251186::N-(4-((2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl)phenyl)methanesulfonamide

SMILES: CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(nc12)C#N

InChI Key: InChIKey=WFNRSIKLRUTKMJ-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 = 50223927   

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))	BDBM50223927 (CHEMBL251186 | N-(4-((2-cyano-7-neopentyl-7H-pyrro...) Show SMILES CC(C)(C)Cn1c(Cc2ccc(NS(C)(=O)=O)cc2)cc2cnc(nc12)C#N Show InChI InChI=1S/C20H23N5O2S/c1-20(2,3)13-25-17(10-15-12-22-18(11-21)23-19(15)25)9-14-5-7-16(8-6-14)24-28(4,26)27/h5-8,10,12,24H,9,13H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	160	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