Ligand
Ligand Name:   2-thioxanthine
Ligand Type:   non-polymer
Ligand ID:   COVPDB147 PubChem:   1268185
Synonym(s):  
  •   2-thioxanthine
  • 2487-40-3
  • 6-hydroxy-2-mercaptopurine
  • 2-mercapto-9h-purin-6-ol
  • 2-mercapto-6-hydroxypurine
  • 2-thio-6-oxypurine
  • 6-hydroxypurine-2-thiol
  • 2-thioxo-2,3-dihydro-1h-purin-6(7h)-one
  • 1,2,3,7-tetrahydro-2-thioxo-6h-purin-6-one
  • xanthine, 2-thio-
  • 6h-purin-6-one, 1,2,3,7-tetrahydro-2-thioxo-
  • unii-pl0ppi1u9a
  • 2-mercapto-1,9-dihydro-6h-purin-6-one
  • nsc 36822
  • nsc 680828
  • 2-sulfanylidene-3,7-dihydropurin-6-one
  • 2-mercaptohypoxanthine
  • pl0ppi1u9a
  • 2-sulfanylhydropurin-6-one
  • 6h-purin-6-one, 1,2,3,9-tetrahydro-2-thioxo-
  • 2-thioxo-2,3-dihydro-1h-purin-6(9h)-one
  • 2-thioxanthene
  • nsc680828
  • 2-sulfanylpurin-6-ol
  • 2-sulfanyl-1,9-dihydro-6h-purin-6-one
  • 2-thioxo-1,2,3,9-tetrahydro-purin-6-one
  • 2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one
  • mfcd00142991
  • einecs 219-636-7
  • thioxanthin
  • ai3-52144
  • 2-thiohypoxanthine
  • 2on
  • 2-thio-6-oxopurine
  • acmc-209gf9
  • hypoxanthine, 2-mercapto-
  • 2-sulfanyl-1h-purin-6-ol
  • 2-sulfanyl-9h-purin-6-ol
  • schembl94917
  • xanthine, 2-thio- (8ci)
  • chembl218762
  • dtxsid7062459
  • schembl19690932
  • 2-thioxo-3,9-dihydropurin-6-one
  • albb-024524
  • bcp30961
  • nsc36822
  • anw-25555
  • bbl003587
  • geo-01523
  • mfcd00031505
  • nsc-36822
  • sbb017247
  • stk520671
  • zinc18127213
  • xanthine, 2-thio- (van) (8ci)
  • akos000275395
  • akos003407172
  • akos005457824
  • akos006230668
  • ls20602
  • mcule-3793470910
  • nsc-680828
  • ncgc00161977-01
  • ac-17210
  • as-66208
  • st075650
  • st075806
  • db-021543
  • 6h-purin-6-one, 1,9-dihydro-2-mercapto-
  • bb 0259635
  • cs-0063941
  • ft-0621159
  • t7579
  • 6h-purin-6-one,2,3,7-tetrahydro-2-thioxo-
  • 131243-ep2295061a1
  • 487m403
  • 487t403
  • 2-mercapto-9h-purin-6-ol;6-hydroxy-2-mercaptopurine
  • 2-sulfanylidene-2,3,6,9-tetrahydro-1h-purin-6-one
  • q27286605
show 80 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL218762
Canonical SMILES:   n1c[nH]c(c12)[nH]c(=S)[nH]c2=O
Standard InChI:   InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Molecular Formula:   C5H4N4OS Mol. Weight:   168.01057 logP:   0.30879
HBD:   3 HBA:   3
#Rotatable Bonds:   0 TPSA:   77.33

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Formamidopyrimidine-DNA glycosylase P42371 (FPG_LACLC) Lactococcus lactis subsp. cremoris (Streptococcus cremoris) 6RO2 2ON
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