Ligand
Ligand Name:   PMX464
Ligand Type:   non-polymer
Ligand ID:   COVPDB1244 PubChem:   482697
Synonym(s):  
  •   485842-97-5
  • pmx 464
  • aw-464
  • unii-yjx11v636q
  • 4-(benzothiazol-2-yl)-4-hydroxy-2,5-cyclohexadien-1-one
  • yjx11v636q
  • 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
  • 4-(2-benzothiazolyl)-4-hydroxy-2,5-cyclohexadien-1-one
  • 4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone
  • 4-benzothiazol-hcho
  • pmx-464
  • chembl151831
  • schembl3677914
  • zinc9111
  • 2,5-cyclohexadien-1-one, 4-(2-benzothiazolyl)-4-hydroxy-
  • akos024458458
  • gs-1300
  • b5789
  • 4-benzothiazol-2-yl-4-hydroxy-cyclohexa-2,5-dienone
  • q27294550
  • 4-(2-benzothiazolyl)-4-hydroxy-2,5-cyclohexadiene-1-one
  • 4-(1,3-benzothiazol-2-yl)-4-hydroxy-cyclohexa-2,5-dien-1-one
show 21 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL151831
Canonical SMILES:   c1cccc(c12)sc(n2)C3(O)C=CC(=O)C=C3
Standard InChI:   InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H
Molecular Formula:   C13H9NO2S Mol. Weight:   243.0354 logP:   2.179
HBD:   1 HBA:   4
#Rotatable Bonds:   1 TPSA:   50.19

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Thioredoxin P9WG67 (THIO_MYCTU) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) 3O6T PX5 IC50 : 6000 nM PDBBind SHOW