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Ligand · JHL

JHL · (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1, 2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one

JHL, (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1, 2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one (C30 H32 F2 N4 O3, 534.6 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (5 PDB…

Component
JHL
Formula
C30 H32 F2 N4 O3
Class
ligand
Structures
6
PDB entries
5

Binding sites

JHL in 6 structures; the first of them:

  • 7XH6 · Crystal structure of CBP bromodomain liganded with CCS1477 · JHL A1203 · binds PRO1106, LEU1109, PRO1110, PHE1111, VAL1115, LEU1120, ILE1122, TYR1125 and 10 more
  • 8FUP · Bromodomain of CBP liganded with BMS-536924 and CCS-1477 · JHL A1202 · binds PRO1106, LEU1109, PRO1110, PHE1111, VAL1115, LEU1119, LEU1120, ILE1122 and 7 more
  • 8FV2 · Bromodomain of CBP liganded with CCS-1477 · JHL A1202 · binds PRO1106, LEU1109, PRO1110, PHE1111, VAL1115, LEU1120, ILE1122, TYR1125 and 6 more
  • 8FVF · Bromodomain of EP300 liganded with CCS-1477 · JHL A1201 · binds PRO1070, LEU1073, PRO1074, PHE1075, VAL1079, LEU1084, ILE1086, TYR1089 and 6 more
  • 8FVK · First bromodomain of BRD4 liganded with CCS-1477 · JHL A201 · binds TRP81, PRO82, PHE83, GLN85, VAL87, LYS91, LEU92, LEU94 and 5 more
  • 7XH6 · Crystal structure of cbp bromodomain liganded with CCS1477 · JHL A1203 · binds PRO1106, PRO1110, PHE1111, VAL1115, LEU1120, ILE1122, TYR1125, TYR1167 and 8 more

Residues it binds most

LEU 16, PRO 16, TYR 14, VAL 16, PHE 16, ILE 14, ASN 14, ALA 12, ARG 12, GLN 5 (residue and the binding sites it lines).

Found with

  • EDO · 1,2-ethanediol
  • DMS · Dimethyl sulfoxide
  • GOL · Glycerol
  • N6I · (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
  • NI · Nickel (II) ion
  • PO4 · Phosphate ion
  • SO4 · Sulfate ion

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