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TargetAldose reductase (AR)
LigandBDBM50010440
Substrate/Competitorn/a
Meas. Tech.ChEMBL_218061
Ki 3100±n/a nM
Citation Deck, LMVander Jagt, DLRoyer, RE Gossypol and derivatives: a new class of aldose reductase inhibitors. J Med Chem34:3301-5 (1991) [PubMed]  Article
More Info.:Get all data from this article,  Assay Method
 
Aldose reductase (AR)
Name:Aldose reductase
Synonyms:AR | Aldo-keto reductase family 1 member B1 (AKR1B1) | Aldose Reductase (ALR2) | Aldose reductase
Type:Protein
Mol. Mass.:35855.50
Organism:Homo sapiens (Human)
Description:P15121. 4LAU; 2IKI; 4LB4; 2FZD; 2FZ8; 1US0
Residue:316
Sequence:
MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQ
EKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGK
EFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKP
AVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAK
HNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCA
LLSCTSHKDYPFHEEF
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM50010440
NameBDBM50010440
Synonyms:CHEMBL326383 | Hexanoic acid 8,8'-dicyano-1'-hexanoyloxy-6,7,6',7'-tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2']binaphthalenyl-1-yl ester
TypeSmall organic molecule
Emp. Form.C42H48N2O8
Mol. Mass.708.8391
SMILESCCCCCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CCCCC |(9.32,2.54,;9.32,1,;7.99,.21,;8.01,-1.33,;9.34,-2.08,;9.36,-3.62,;10.69,-4.39,;8.03,-4.41,;8.03,-5.95,;9.36,-6.72,;9.36,-8.27,;9.36,-9.38,;8.03,-9.01,;6.75,-8.27,;5.42,-9.01,;5.42,-10.57,;6.75,-11.34,;4.09,-11.34,;4.09,-8.27,;2.76,-9.05,;4.09,-6.72,;2.75,-5.95,;5.42,-5.95,;5.42,-4.41,;5.4,-2.87,;6.75,-6.72,;12.02,-6.72,;12.02,-8.27,;12.05,-9.38,;13.35,-9.01,;14.66,-8.27,;15.99,-9.01,;15.99,-10.57,;17.34,-11.34,;14.66,-11.34,;17.34,-8.27,;18.67,-9.05,;17.34,-6.72,;18.67,-5.93,;15.99,-5.95,;15.99,-4.41,;15.97,-2.87,;14.66,-6.72,;13.35,-5.95,;13.35,-4.41,;12.02,-3.62,;13.52,-3.23,;12.04,-2.08,;13.38,-1.33,;13.38,.21,;12.05,1,;12.05,2.54,)|
Structure
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