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Ligand · 9S3

9S3 · 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone

9S3, 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone (C30 H35 N3 O, 453.6 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site…

Component
9S3
Formula
C30 H35 N3 O
Class
ligand
Structures
4
PDB entries
2

Binding sites

9S3 in 4 structures; the first of them:

  • 4UYH · N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-((2R,4S)-2-methyl-4-(phenylamino)-6-(4-(piperi… · 9S3 A1184 · binds TRP97, PRO98, PHE99, VAL103, LYS107, LEU108, LEU110, TYR113 and 5 more
  • 5ACY · N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidi… · 9S3 A1172 · binds TRP81, PRO82, PHE83, GLN85, VAL87, LYS91, LEU92, LEU94 and 6 more
  • 4UYH · N-terminal bromodomain of human BRD2 with 1-((2R,4S)-2-methyl-4… · 9S3 A1184 · binds TRP97, PRO98, PHE99, VAL103, LYS107, LEU108, LEU110, TYR113 and 5 more
  • 5ACY · N-terminal bromodomain of human BRD4 with 1-(2R,4S)-2… · 9S3 A1172 · binds TRP81, PRO82, PHE83, GLN85, VAL87, LYS91, LEU92, LEU94 and 6 more

Residues it binds most

LEU 8, TYR 8, ASN 8, CYS 8, ILE 8, MET 8, PHE 8, PRO 8, TRP 8, VAL 8 (residue and the binding sites it lines).

Found with

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

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