BDBM6621 1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}-3-{5-[(propylamino)methyl]-1H-pyrazol-3-yl}urea::5-alkylaminomethyl pyrazole-3-yl urea deriv. 9b::N-(5-Oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-N -{5-[(propylamino)methyl]-1H-pyrazol-3-yl}urea

SMILES: CCCNCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1

InChI Key: InChIKey=WADJTGRQJNOIJS-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 6621   

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 4 (CDK4) (Homo sapiens (Human))	BDBM6621 (1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}-...) Show SMILES CCCNCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1 Show InChI InChI=1S/C19H24N6O2/c1-2-8-20-11-12-10-16(24-23-12)22-19(27)21-14-6-3-5-13-17(14)15-7-4-9-25(15)18(13)26/h3,5-6,10,15,20H,2,4,7-9,11H2,1H3,(H3,21,22,23,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute					Assay Description In vitro kinase assays using synthetic peptides and purified enzymes were incubated at 30°C for 45 min in buffer that contained 50 uM ATP, and d...				J Med Chem 44: 4628-40 (2001) Article DOI: 10.1021/jm010326y BindingDB Entry DOI: 10.7270/Q2BV7DS8
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM6621 (1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}-...) Show SMILES CCCNCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1 Show InChI InChI=1S/C19H24N6O2/c1-2-8-20-11-12-10-16(24-23-12)22-19(27)21-14-6-3-5-13-17(14)15-7-4-9-25(15)18(13)26/h3,5-6,10,15,20H,2,4,7-9,11H2,1H3,(H3,21,22,23,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute					Assay Description In vitro kinase assays using synthetic peptides and purified enzymes were incubated at 30°C for 45 min in buffer that contained 50 uM ATP, and d...				J Med Chem 44: 4628-40 (2001) Article DOI: 10.1021/jm010326y BindingDB Entry DOI: 10.7270/Q2BV7DS8
					More data for this Ligand-Target Pair				3D Structure (docked)