SU9516   Click here for help

GtoPdb Ligand ID: 6045

Synonyms: AC1NRD9P | SU-9516
PDB Ligand
Compound class: Synthetic organic
Comment: SU9516 is a potent inhibitor of several cyclin-dependent kinases (CDKs) with reported selectivity for CDK2 [4]. Later analysis of SU9516's selectivity profile indicates a similar level of potency as an inhibitor of CDK5/p25 compared to CDK2 [3]. Inhibition of CDK5 was confirmed in a cellular assay measuring dephosphorylation of pFAK(S732). SU9516 also arrests cells at the G2/M phase in cells lacking CDK2, in which case it must be causing the cell cycle arrest via inhibition of CDK1 [3].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 67.01
Molecular weight 241.09
XLogP 0.97
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc2c(c1)C(=Cc1cnc[nH]1)C(=O)N2
Isomeric SMILES COc1ccc2c(c1)/C(=C/c1cnc[nH]1)/C(=O)N2
InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
InChI Key QNUKRWAIZMBVCU-WCIBSUBMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3-dihydro-1H-indol-2-one
Synonyms Click here for help
AC1NRD9P | SU-9516
Database Links Click here for help
CAS Registry No. 666837-93-0
ChEMBL Ligand CHEMBL258805
DrugBank Ligand DB03428
GtoPdb PubChem SID 178102667
PubChem CID 5289419
RCSB PDB Ligand SU9
Search Google for chemical match using the InChIKey QNUKRWAIZMBVCU-WCIBSUBMSA-N
Search Google for chemicals with the same backbone QNUKRWAIZMBVCU
Search UniChem for chemical match using the InChIKey QNUKRWAIZMBVCU-WCIBSUBMSA-N
Search UniChem for chemicals with the same backbone QNUKRWAIZMBVCU
SynPHARM 80574 (in complex with cyclin dependent kinase 2)
85576 (in complex with cyclin dependent kinase 2)
85577 (in complex with cyclin dependent kinase 2)

Product suppliers

View disclaimer

Tocris
SU 9516
Cat. No. 2907