BDBM50379748 CHEMBL2011331

SMILES: CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2ccc(C)nc2)c1

InChI Key: InChIKey=PRKPSHPNLXHMEE-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 = 50379748   

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 Chk1 (Homo sapiens (Human))	BDBM50379748 (CHEMBL2011331) Show SMILES CC(=O)N1CCN(CC1)c1ccnc(Nc2ncc(s2)-c2ccc(C)nc2)c1 Show InChI InChI=1S/C20H22N6OS/c1-14-3-4-16(12-22-14)18-13-23-20(28-18)24-19-11-17(5-6-21-19)26-9-7-25(8-10-26)15(2)27/h3-6,11-13H,7-10H2,1-2H3,(H,21,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	206	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Competitive inhibition of Chk1 in presence of higher ATP levels				Bioorg Med Chem Lett 22: 2609-12 (2012) Article DOI: 10.1016/j.bmcl.2012.01.110 BindingDB Entry DOI: 10.7270/Q22F7PFG
					More data for this Ligand-Target Pair				3D Structure (docked)