Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetAldose reductase (AR)
LigandBDBM50010439
Substrate/Competitorn/a
Meas. Tech.ChEMBL_218061
Ki 6800±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:
BDBM50010439
NameBDBM50010439
Synonyms:CHEMBL297483 | Propionic acid 8,8'-dicyano-6,7,6',7'-tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-1'-propionyloxy-[2,2']binaphthalenyl-1-yl ester
TypeSmall organic molecule
Emp. Form.C36H36N2O8
Mol. Mass.624.6796
SMILESCCC(=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)CC |(7.33,.88,;6,.11,;6,-1.43,;7.33,-2.2,;4.67,-2.2,;4.67,-3.74,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;2.04,-6.82,;2.04,-8.36,;.71,-9.15,;3.37,-9.15,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;9.99,-3.74,;9.99,-2.2,;9.2,-.86,;7.66,-.86,;9.97,.48,;9.19,1.81,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a