BMS-387032   

GtoPdb Ligand ID: 5670

Synonyms: BMS 387032 | BMS387032 | compound 21 [PMID: 15027863] | SNS 032 | SNS-032
Compound class: Synthetic organic
Comment: BMS-387032 was originally reported as a potent and selective inhibitor of cyclin-dependent kinase 2 [3]. It has subsequently been discovered to potently inhibit CDK7 and CDK9 [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 133.59
Molecular weight 380.13
XLogP 0.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CCNCC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
Isomeric SMILES O=C(C1CCNCC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
InChI Key OUSFTKFNBAZUKL-UHFFFAOYSA-N

Large-scale screening data

DiscoveRx KINOMEscan® screen
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 1,4

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
cyclin-dependent kinase like 4 CDKL5 Hs Inhibitor Inhibition 8.8 pKd
cyclin dependent kinase 16 PCTK1 Hs Inhibitor Inhibition 8.1 pKd
cyclin dependent kinase 17 PCTK2 Hs Inhibitor Inhibition 7.9 pKd
cyclin dependent kinase 13 CDC2L5 Hs Inhibitor Inhibition 7.6 pKd
glycogen synthase kinase 3 alpha GSK3A Hs Inhibitor Inhibition 7.6 pKd
cyclin dependent kinase 7 CDK7 Hs Inhibitor Inhibition 7.5 pKd
glycogen synthase kinase 3 beta GSK3B Hs Inhibitor Inhibition 7.4 pKd
cyclin dependent kinase like 2 CDKL2 Hs Inhibitor Inhibition 7.4 pKd
cyclin dependent kinase 18 PCTK3 Hs Inhibitor Inhibition 7.4 pKd
cyclin dependent kinase 11A CDC2L2 Hs Inhibitor Inhibition 7.3 pKd
Displaying the top 10 targets  View all targets in screen »