Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetAldose reductase (AR)
LigandBDBM50010437
Substrate/Competitorn/a
Meas. Tech.ChEBML_218061
Ki 2500±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:
BDBM50010437
NameBDBM50010437
Synonyms:2,2-Dimethyl-propionic acid 8,8'-dicyano-1'-(2,2-dimethyl-propionyloxy)-6,7,6',7'-tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2']binaphthalenyl-1-yl ester | CHEMBL323390
TypeSmall organic molecule
Emp. Form.C40H44N2O8
Mol. Mass.680.786
SMILESCC(C)c1c(O)c(O)c(C#N)c2c(OC(=O)C(C)(C)C)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)C(C)(C)C |(11.54,-10.43,;12.87,-9.66,;14.22,-10.43,;12.87,-8.1,;14.22,-7.35,;15.53,-8.14,;14.22,-5.8,;15.53,-5.03,;12.87,-5.03,;12.87,-3.48,;12.84,-1.94,;11.54,-5.8,;10.23,-5.03,;10.23,-3.48,;11.57,-2.71,;10.23,-1.94,;11.58,-1.17,;12.91,-.41,;10.25,-.4,;11.18,.32,;8.89,-5.8,;8.89,-7.35,;8.92,-8.46,;10.23,-8.1,;11.54,-7.35,;6.23,-5.8,;6.23,-7.35,;6.23,-8.46,;4.89,-8.1,;3.61,-7.35,;2.28,-8.1,;2.28,-9.66,;.94,-10.43,;3.61,-10.43,;.94,-7.35,;-.39,-8.14,;.94,-5.8,;-.39,-5.03,;2.28,-5.03,;2.28,-3.48,;2.25,-1.94,;3.61,-5.8,;4.89,-5.03,;4.89,-3.48,;6.22,-2.7,;7.56,-3.46,;6.2,-1.15,;4.87,-.4,;5.8,.34,;7.54,-.37,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a