BDBM10109 (3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1-yl]-5-fluoro-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one::4-alkynyl oxindole 7o
SMILES: COc1cc[nH]c1\C=C1/C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c12
InChI Key: InChIKey=RAKYKJWUUUKCCW-MPLBGYFPSA-N
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 (Homo sapiens (Human)) | BDBM10109 ((3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | DrugBank PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of South Australia Cancer Research Institute Curated by ChEMBL | Assay Description Inhibition of CDK2 (unknown origin) | J Med Chem 62: 4233-4251 (2019) Article DOI: 10.1021/acs.jmedchem.8b01469 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
CDK2/CycE (Homo sapiens (Human)) | BDBM10109 ((3Z)-4-[(3R,4S,5R)-4-amino-3,5-dihydroxyhex-1-yn-1...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet | DrugBank PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 3 | 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 14: 913-7 (2004) Article DOI: 10.1016/j.bmcl.2003.12.009 BindingDB Entry DOI: 10.7270/Q20V8B1V | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |