SB220025   Click here for help

GtoPdb Ligand ID: 6038

Synonyms: 3erk | SB-220025
PDB Ligand
Compound class: Synthetic organic
Comment: SB220025 cell-permeable, potent, reversible, ATP-competitive, and specific inhibitor of human p38 MAP kinases [4].
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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 3
Topological polar surface area 81.65
Molecular weight 338.17
XLogP 2.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCNCC1
Isomeric SMILES Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCNCC1
InChI InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
InChI Key VSPFURGQAYMVAN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
Synonyms Click here for help
3erk | SB-220025
Database Links Click here for help
CAS Registry No. 165806-53-1
ChEMBL Ligand CHEMBL274064
DrugBank Ligand DB04338
GtoPdb PubChem SID 178102660
PubChem CID 5164
RCSB PDB Ligand SB4
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SynPHARM 80561 (in complex with mitogen-activated protein kinase 14)