BDBM6633 3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-[5-({[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}methyl)-1H-pyrazol-3-yl]urea::N-[(9bS)-5-Oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]-isoindol-9-yl]-N -[5-({[(2S)-5-chloro-2,3-dihydro-1Hinden-2-yl]amino}methyl)-1H-pyrazol-3-yl]urea::pyrazole-3-yl urea deriv. 15b
SMILES: Clc1ccc2C[C@@H](Cc2c1)NCc1cc(NC(=O)Nc2cccc3C(=O)N4CCC[C@H]4c23)[nH]n1
InChI Key: InChIKey=CGHADMRBCNGDHX-UWJYYQICSA-N
Data: 3 IC50
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 2 (CDK2) (Homo sapiens (Human)) | BDBM6633 (3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 440 | 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) | ||||||||||||
Cyclin-Dependent Kinase 4 (CDK4) (Homo sapiens (Human)) | BDBM6633 (3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.30 | 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 1 (CDK1) (Homo sapiens (Human)) | BDBM6633 (3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.80E+3 | 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 |