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Ligand · 93J

93J · (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide

93J, (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide (C24 H23 Cl F N5 O2, 467.9 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every binding site…

Component
93J
Formula
C24 H23 Cl F N5 O2
Class
ligand
Structures
2
PDB entries
2

Binding sites

93J in 2 structures; the first of them:

  • 5VCW · Crystal structure of human MYT1 kinase domain in complex with pelitinib · 93J A401 · binds LEU116, GLY117, VAL124, ALA137, LYS139, GLU157, VAL171, LEU185 and 9 more
  • 7AXM · Structure of SARS-cov-2 main protease bound to pelitinib · 93J A502 · binds ILE213, PRO252, LEU253, GLN256, VAL296, VAL297, CYS300, SER301

Residues it binds most

LEU 3, VAL 3, GLN 3, ALA 2, CYS 3, GLU 2, GLY 2, PRO 3, LYS 2, PHE 2 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • DMS · Dimethyl sulfoxide
  • EDO · 1,2-ethanediol
  • IMD · Imidazole

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