ribociclib   Click here for help

GtoPdb Ligand ID: 7383

Synonyms: example 74 [US8962630] [3] | Kisqali® | LEE-011 | LEE011
Approved drug PDB Ligand
ribociclib is an approved drug (FDA & EMA (2017))
Compound class: Synthetic organic
Comment: Ribociclib is a selective, orally available inhibitor of the cyclin-dependent kinases CDK4 and CDK6 [1,3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 91.21
Molecular weight 434.25
XLogP 2.88
No. Lipinski's rules broken 0
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Canonical SMILES CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CCNCC1)C
Isomeric SMILES CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CCNCC1)C
InChI InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
Bioactivity Comments
Treatment with nanomolar concentrations of ribociclib reduces proliferation in human neuroblastoma-derived cell lines (mean IC50 307nM) and in mouse xenograft models [8].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 4 Primary target of this compound Hs Inhibitor Inhibition 8.0 pIC50 - 3
pIC50 8.0 (IC50 1x10-8 M) [3]
Ligand mentioned in the following text fields