BDBM6620 3-{5-[(methylamino)methyl]-1H-pyrazol-3-yl}-1-{5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl}urea::5-alkylaminomethyl pyrazole-3-yl urea deriv. 9a::N-{5-[(Methylamino)methyl]-1H-pyrazol-3-yl}-N -(5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-urea

SMILES: CNCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1

InChI Key: InChIKey=CSEMLDOWPBRBHH-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 = 6620   

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))	BDBM6620 (3-{5-[(methylamino)methyl]-1H-pyrazol-3-yl}-1-{5-o...) Show SMILES CNCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1 Show InChI InChI=1S/C17H20N6O2/c1-18-9-10-8-14(22-21-10)20-17(25)19-12-5-2-4-11-15(12)13-6-3-7-23(13)16(11)24/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H3,19,20,21,22,25)	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	290	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))	BDBM6620 (3-{5-[(methylamino)methyl]-1H-pyrazol-3-yl}-1-{5-o...) Show SMILES CNCc1cc(NC(=O)Nc2cccc3C(=O)N4CCCC4c23)[nH]n1 Show InChI InChI=1S/C17H20N6O2/c1-18-9-10-8-14(22-21-10)20-17(25)19-12-5-2-4-11-15(12)13-6-3-7-23(13)16(11)24/h2,4-5,8,13,18H,3,6-7,9H2,1H3,(H3,19,20,21,22,25)	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	1.40E+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)