BDBM50437235 CHEMBL2402947

SMILES: NC1CCC(CC1)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C3CCCC3)c2n1

InChI Key: InChIKey=NTFUBXCARKXYCA-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 = 50437235   

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
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM50437235 (CHEMBL2402947) Show SMILES NC1CCC(CC1)Nc1nc(NCc2cc(Cl)ccc2O)c2ncn(C3CCCC3)c2n1 |(23.71,-19.02,;22.17,-19.03,;21.41,-20.37,;19.88,-20.39,;19.11,-19.06,;19.85,-17.72,;21.39,-17.71,;17.57,-19.08,;16.78,-17.75,;15.24,-17.76,;14.46,-16.43,;12.92,-16.44,;12.13,-15.11,;10.59,-15.13,;9.81,-13.8,;8.26,-13.83,;7.47,-12.51,;7.51,-15.16,;8.29,-16.48,;9.83,-16.47,;10.62,-17.79,;15.21,-15.08,;14.72,-13.62,;15.95,-12.71,;17.21,-13.59,;18.68,-13.1,;19.93,-13.99,;21.17,-13.06,;20.67,-11.6,;19.13,-11.62,;16.75,-15.07,;17.55,-16.4,)| Show InChI InChI=1S/C23H30ClN7O/c24-15-5-10-19(32)14(11-15)12-26-21-20-22(31(13-27-20)18-3-1-2-4-18)30-23(29-21)28-17-8-6-16(25)7-9-17/h5,10-11,13,16-18,32H,1-4,6-9,12,25H2,(H2,26,28,29,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Palack£ University Curated by ChEMBL					Assay Description Inhibition of human recombinant CDK1				J Med Chem 56: 6234-47 (2013) Article DOI: 10.1021/jm4006884 BindingDB Entry DOI: 10.7270/Q2FX7BVZ
					More data for this Ligand-Target Pair