Ligand
Ligand Name:   TAK-243
Ligand Type:   non-polymer
Ligand ID:   COVPDB288 PubChem:   71715374
Synonym(s):  
  •   unii-v9ggv0ycdi
  • v9ggv0ycdi
  • mln7243
  • ((1r,2r,3s,4r)-2,3-dihydroxy-4-((2-(3-(trifluoromethylsulfanyl)phenyl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)cyclopentyl)methyl sulfamate
  • [(1r,2r,3s,4r)-2,3-dihydroxy-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
  • sulfamic acid, ((1r,2r,3s,4r)-2,3-dihydroxy-4-((2-(3-((trifluoromethyl)thio)phenyl)pyrazolo(1,5-a)pyrimidin-7-yl)amino)cyclopentyl)methyl ester
  • sulfamic acid, [(1r,2r,3s,4r)-2,3-dihydroxy-4-[[2-[3-[(trifluoromethyl)thio]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl ester
  • uae inhibitor mln7243
  • chembl4297405
  • schembl15191794
  • bdbm329836
  • mln 7243
  • nsc785004
  • s8341
  • us9663525, compound i-044
  • us9663525, compound i-101
  • tak-243 (mln7243)
  • db15013
  • nsc-785004
  • sb19796
  • bs-15752
  • hy-100487
  • cs-0019384
  • q27896185
  • (rac)-((1r,2r,3s,4r)-2,3-dihydroxy-4-(2-(3-(trifluoromethylthio)phenyl)pyrazolo[1,5-
  • ((1r,2r,3s,4r)-2,3-dihydroxy-4-(2-(3-(trifluoromethylthio)-phenyl)pyrazolo[1,5-a]pyrimidin-7-ylamino)cyclopentyl)methyl sulfamate
  • ((1r,2r,3s,4r)-2,3-dihydroxy-4-(2-(3-(trifluoromethylthio)phenyl)pyrazolo[1,5-a]pyrimidin-7-ylamino)cyclopentyl)methyl sulfamate
show 26 synonym(s)
DrugBank:   DB15013 ChEMBL:   CHEMBL4297405
Canonical SMILES:   FC(F)(F)Sc1cc(ccc1)-c(n2)cc(n23)nccc3N[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)COS(=O)(=O)N
Standard InChI:   InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1
Molecular Formula:   C19H20F3N5O5S2 Mol. Weight:   519.0858 logP:   1.7505
HBD:   4 HBA:   10
#Rotatable Bonds:   7 TPSA:   152.07

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Polyubiquitin-B P0CG53 (UBB_BOVIN) Bos taurus (Bovine) 5TR4 61T
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