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Ligand · B45

B45 · 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one

B45, 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one (C28 H27 Cl3 F N3 O, 546.9 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB entries). Every…

Component
B45
Formula
C28 H27 Cl3 F N3 O
Class
ligand
Structures
6
PDB entries
3

Binding sites

B45 in 6 structures; the first of them:

  • 3GC7 · The structure of p38alpha in complex with a dihydroquinazoli · B45 A361 · binds VAL30, TYR35, VAL38, ALA51, VAL52, LYS53, LEU75, ILE84 and 12 more
  • 3GC8 · The structure of p38beta C162S in complex with a dihydroquinazoli · B45 A365 · binds VAL30, ALA34, TYR35, VAL38, ALA51, VAL52, LYS53, LEU75 and 14 more
  • 3GC9 · The structure of p38beta C119S, C162S in complex with a dihydroquinazoli inhibitor · B45 A365 · binds VAL30, ALA34, TYR35, VAL38, ALA51, VAL52, LYS53, LEU75 and 15 more
  • 3GC7 · The structure of P38ALPHA in complex with a dihydroquinazolinone · B45 A361 · binds VAL30, TYR35, VAL38, ALA51, VAL52, LYS53, LEU75, ILE84 and 12 more
  • 3GC8 · The structure of P38BETA C162S in complex with a dihydroquinazolinone · B45 A365 · binds VAL30, ALA34, TYR35, VAL38, ALA51, VAL52, LYS53, LEU75 and 14 more
  • 3GC9 · The structure of P38BETA C119S, C162S in complex with a dihydroquinazolinone inhibitor · B45 A365 · binds VAL30, ALA34, TYR35, VAL38, ALA51, VAL52, LYS53, LEU75 and 15 more

Residues it binds most

LEU 10, ALA 10, VAL 10, THR 10, ASP 10, LYS 10, ASN 8, GLY 10, ILE 10, MET 10 (residue and the binding sites it lines).

Found with

  • NA · Sodium ion
  • NI · Nickel (II) ion
  • ZN · Zinc ion

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