Bcr-abl inhibitor GNF-2   Click here for help

GtoPdb Ligand ID: 5935

Synonyms: GNF 2 | GNF-2
PDB Ligand
Compound class: Synthetic organic
Comment: GNF-2 is a highly selective non-ATP competitive inhibitor of Bcr-Abl [1]. It acts as a negative allosteric modulator, binding to a site distant from the ATP pocket.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 90.13
Molecular weight 374.1
XLogP 3.75
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)c1cccc(c1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F
Isomeric SMILES NC(=O)c1cccc(c1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F
InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
1. Adrián FJ, Ding Q, Sim T, Velentza A, Sloan C, Liu Y, Zhang G, Hur W, Ding S, Manley P et al.. (2006)
Allosteric inhibitors of Bcr-abl-dependent cell proliferation.
Nat Chem Biol, 2 (2): 95-102. [PMID:16415863]
2. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat Biotechnol, 29 (11): 1039-45. [PMID:22037377]
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem J, 451 (2): 313-28. [PMID:23398362]