BDBM10122 7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl)-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4,6,8(12),9-pentaen-3-one::trisubstituted naphthostyril analogue 7b

SMILES: NCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23

InChI Key: InChIKey=CQCXWWWNUFQYJS-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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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 = 10122   

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
CDK2/CycE (Homo sapiens (Human))	BDBM10122 (7-[(2-aminoethyl)amino]-9-fluoro-5-(1H-pyrrol-2-yl...) Show SMILES NCCNc1cc(-c2ccc[nH]2)c2C(=O)Nc3ccc(F)c1c23 Show InChI InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)	PDB UniProtKB/SwissProt GoogleScholar	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.5	22
Hoffmann-La Roche Inc.					Assay Description Kinase assays were performed using a recombinant human cyclin E-CDK2 complex. The enzyme was assayed with substrate in the presence of 1uM ATP/[gamma...				Bioorg Med Chem Lett 13: 2465-8 (2003) Article DOI: 10.1016/j.bmc.2006.10.050 BindingDB Entry DOI: 10.7270/Q2W37TJG
					More data for this Ligand-Target Pair				3D Structure (crystal)