Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase 1' and Ligand = 'BDBM50113695'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50113695 (2-{[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin...) Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(C)CC(O)c2ccccc2)cc1 Show InChI InChI=1S/C25H30N6O2/c1-17(2)31-16-27-22-23(26-14-18-10-12-20(33-4)13-11-18)28-25(29-24(22)31)30(3)15-21(32)19-8-6-5-7-9-19/h5-13,16-17,21,32H,14-15H2,1-4H3,(H,26,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
Aventis Pharma Deutschland GmbH Curated by ChEMBL					Assay Description Binding affinity to cyclin-dependent kinase 1 (CDK1)				J Med Chem 45: 2366-78 (2002) BindingDB Entry DOI: 10.7270/Q25B01SB
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