BDBM14830 (+/-)1-[5-Chloro-2-(3-methyl-oxetan-3-ylmethoxy)-phenyl]-3-(5-cyano-pyrazin-2-yl)-urea::3-{5-chloro-2-[(3-methyloxetan-3-yl)methoxy]phenyl}-1-(5-cyanopyrazin-2-yl)urea::A-641397::urea-based inhibitor 2e

SMILES: CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(cn2)C#N)COC1

InChI Key: InChIKey=PCXWBHWJIHAPAY-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 = 14830   

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))	BDBM14830 ((+/-)1-[5-Chloro-2-(3-methyl-oxetan-3-ylmethoxy)-p...) Show SMILES CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(cn2)C#N)COC1 Show InChI InChI=1S/C17H16ClN5O3/c1-17(8-25-9-17)10-26-14-3-2-11(18)4-13(14)22-16(24)23-15-7-20-12(5-19)6-21-15/h2-4,6-7H,8-10H2,1H3,(H2,21,22,23,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	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 48: 3118-21 (2005) Article DOI: 10.1021/jm048989d BindingDB Entry DOI: 10.7270/Q2HM56PT
					More data for this Ligand-Target Pair				3D Structure (docked)