Cdk1/2 inhibitor III   Click here for help

GtoPdb Ligand ID: 5946

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 181.42
Molecular weight 425.05
XLogP 1.48
No. Lipinski's rules broken 0
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Canonical SMILES Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
Isomeric SMILES Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)

Large-scale screening data

EMD Millipore KinaseProfilerTM screen/Reaction Biology Kinase HotspotSM screen Click here for help
A screen profiling 158 kinase inhibitors (Calbiochem Protein Kinase Inhibitor Library I and II, catalogue numbers 539744 and 539745) for their inhibitory activity at 1µM and 10µM against 234 human recombinant kinases using the EMD Millipore KinaseProfilerTM service.

A screen profiling the inhibitory activity of 178 commercially available kinase inhibitors at 0.5µM against a panel of 300 recombinant protein kinases using the Reaction Biology Corporation Kinase HotspotSM platform.

Reference: 1-2

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action % Activity remaining at 0.5µM % Activity remaining at 1µM % Activity remaining at 10µM
cyclin dependent kinase 1 CDK1-cyclin B/CDK1-cyclin B Hs Inhibitor Inhibition -1.8 0.0 -1.0
cyclin dependent kinase 3 CDK3-cyclin E/CDK3-cyclin E Hs Inhibitor Inhibition -0.9 -2.0 0.0
ribosomal protein S6 kinase A3 Rsk2/RSK2 Hs Inhibitor Inhibition -0.7 0.0 -1.0
LIM domain kinase 1 LIMK1/LIMK1 Hs Inhibitor Inhibition -0.6 5.0 2.0
mitogen-activated protein kinase kinase kinase 2 nd/MEKK2 Hs Inhibitor Inhibition -0.5
mitogen-activated protein kinase kinase kinase 9 MLK1/MLK19MAP3K90 Hs Inhibitor Inhibition -0.4 -1.0 -1.0
cyclin dependent kinase 1 nd/CDK1-cyclin A Hs Inhibitor Inhibition -0.2
Rho associated coiled-coil containing protein kinase 1 ROCK-I/ROCK1 Hs Inhibitor Inhibition 0.2 6.0 1.0
cyclin dependent kinase 5 CDK5-p25/CDK5-p25 Hs Inhibitor Inhibition 0.2 -2.0 -1.0
microtubule affinity regulating kinase 3 nd/MARK3 Hs Inhibitor Inhibition 0.3
Displaying the top 10 targets  View all targets in screen »