BDBM6625 3-{5-[(cyclohexylamino)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. 9f::N-{5-[(Cyclohexylamino)methyl]-1H-pyrazol-3-yl}-N -(5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)urea

SMILES: O=C(Nc1cc(CNC2CCCCC2)n[nH]1)Nc1cccc2C(=O)N3CCCC3c12

InChI Key: InChIKey=USHHXZCACPUXMF-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 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 = 6625   

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))	BDBM6625 (3-{5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl}-1-...) Show SMILES O=C(Nc1cc(CNC2CCCCC2)n[nH]1)Nc1cccc2C(=O)N3CCCC3c12 Show InChI InChI=1S/C22H28N6O2/c29-21-16-8-4-9-17(20(16)18-10-5-11-28(18)21)24-22(30)25-19-12-15(26-27-19)13-23-14-6-2-1-3-7-14/h4,8-9,12,14,18,23H,1-3,5-7,10-11,13H2,(H3,24,25,26,27,30)	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	720	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))	BDBM6625 (3-{5-[(cyclohexylamino)methyl]-1H-pyrazol-3-yl}-1-...) Show SMILES O=C(Nc1cc(CNC2CCCCC2)n[nH]1)Nc1cccc2C(=O)N3CCCC3c12 Show InChI InChI=1S/C22H28N6O2/c29-21-16-8-4-9-17(20(16)18-10-5-11-28(18)21)24-22(30)25-19-12-15(26-27-19)13-23-14-6-2-1-3-7-14/h4,8-9,12,14,18,23H,1-3,5-7,10-11,13H2,(H3,24,25,26,27,30)	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	2.00E+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)