GL1X · GenesisL1 explorer

Ligand · 82V

82V · 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one

82V, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one (C19 H17 N O5 S, 371.4 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (3 PDB entries). Every binding site with its residues within…

Component
82V
Formula
C19 H17 N O5 S
Class
ligand
Structures
3
PDB entries
3

Binding sites

82V in 3 structures; the first of them:

  • 7USH · BRD2-BD2 in complex with SF2523 · 82V A501 · binds TRP370, PRO371, VAL376, LEU381, LEU383, CYS425, ASN429, HIS433 and 1 more
  • 7USJ · BRD4-BD2 in complex with SF2523 · 82V A501 · binds TRP374, PRO375, VAL380, LEU385, LEU387, CYS429, TYR432, ASN433 and 1 more
  • 5U28 · BRD4 first bromodomain (BD1) in complex with dual PI3 kinase inhibitor SF2523 · 82V A201 · binds TRP81, PRO82, PHE83, GLN85, VAL87, LEU92, LEU94, ASN140 and 1 more

Residues it binds most

LEU 4, VAL 4, ASN 4, PRO 4, TRP 4, CYS 3, HIS 3, PHE 2, TYR 2, GLN 1 (residue and the binding sites it lines).

Found with

  • SCN · Thiocyanate ion
  • EDO · 1,2-ethanediol
  • PEG · Di(hydroxyethyl)ether

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