BDBM15259 7-chloro-8-(3-methylbutoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraazatricyclo[16.3.1.0^{5,10}]docosa-1(21),5(10),6,8,18(22),19-hexaene-19-carbonitrile::macrocyclic inhibitor 16h

SMILES: CC(C)CCOc1cc2OCCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N

InChI Key: InChIKey=ZFQLPGAUHUCHHO-UHFFFAOYSA-N

Data: 1 IC50

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 15259   

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))	BDBM15259 (7-chloro-8-(3-methylbutoxy)-3-oxo-11,17-dioxa-2,4,...) Show SMILES CC(C)CCOc1cc2OCCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N Show InChI InChI=1S/C22H26ClN5O4/c1-14(2)6-9-31-18-11-19-16(10-15(18)23)26-22(29)28-20-13-25-17(12-24)21(27-20)32-8-5-3-4-7-30-19/h10-11,13-14H,3-9H2,1-2H3,(H2,26,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a	7.4	22
Abbott Laboratories					Assay Description Chk1 kinase activity was assayed in reaction buffer containing substrate, enzyme, and inhibitor in the presence of 5uM ATP/[gamma-33P] ATP. 33P incor...				J Med Chem 50: 1514-27 (2007) Article DOI: 10.1021/jm061247v BindingDB Entry DOI: 10.7270/Q2P55KQW
					More data for this Ligand-Target Pair				3D Structure (docked)