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Ligand · R6S

R6S · N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine

R6S, N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine (C29 H37 F N6 O2 S, 552.7 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB…

Component
R6S
Formula
C29 H37 F N6 O2 S
Class
ligand
Structures
3
PDB entries
2

Binding sites

R6S in 3 structures; the first of them:

  • 7REK · Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual… · R6S A201 · binds TRP81, PRO82, PHE83, VAL87, LEU92, LEU94, TYR97, CYS136 and 5 more
  • 6VNF · JAK2 JH1 in complex with MA9-086 · R6S B1201 · binds LEU855, GLY856, LYS857, GLY858, ASN859, VAL863, ALA880, MET929 and 9 more
  • 7REK · Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual… · R6S A201 · binds TRP81, PRO82, PHE83, VAL87, LEU92, LEU94, ASN140, ASP145 and 1 more

Residues it binds most

LEU 6, GLY 2, ASN 6, VAL 6, ASP 6, PRO 4, LYS 4, TYR 4, ILE 4, PHE 4 (residue and the binding sites it lines).

Found with

  • EDO · 1,2-ethanediol

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