TGF-beta RI kinase inhibitor   Click here for help

GtoPdb Ligand ID: 6050

Synonyms: LY 364947 | LY-364947 | TbetaR-I inhibitor
PDB Ligand
Compound class: Synthetic organic
Comment: Selective inhibitor of TGF-βRI
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 54.46
Molecular weight 272.11
XLogP 3.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc(nc1)c1[nH]ncc1c1ccnc2c1cccc2
Isomeric SMILES c1ccc(nc1)c1[nH]ncc1c1ccnc2c1cccc2
InChI InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
InChI Key IBCXZJCWDGCXQT-UHFFFAOYSA-N
References
1. 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]
2. Bamborough P, Drewry D, Harper G, Smith GK, Schneider K. (2008)
Assessment of chemical coverage of kinome space and its implications for kinase drug discovery.
J. Med. Chem., 51 (24): 7898-914. [PMID:19035792]
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]