Reaction Details Report a problem with these data
Target
Lipoxygenase
Ligand
BDBM222277
Substrate
n/a
Meas. Tech.
Molecular Docking
Ki
357.46±0.0 nM
Citation
Vinayagam, J; Gajbhiye, RL; Mandal, L; Arumugam, M; Achari, A; Jaisankar, P Substituted furans as potent lipoxygenase inhibitors: Synthesis, in vitro and molecular docking studies. Bioorg Chem 71:97-101 (2017) [PubMed] Article
More Info.:
Target
Name:
Lipoxygenase
Synonyms:
Lipoxygenase (SLO)
Type:
Protein
Mol. Mass.:
94406.69
Organism:
Glycine max (Soybean)
Description:
PDB 3PZW
Residue:
839
Sequence:
MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVEYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI
Inhibitor
Name:
BDBM222277
Synonyms:
5-(3-Chloro-4-methyl-phenyl)-4-[2-(3-chloro-4-methyl-phenyl)-2-oxo-ethyl)-2-methyl-furan-3-carboxylic acid methyl ester (3i)
Type:
Small organic molecule
Emp. Form.:
C23H20Cl2O4
Mol. Mass.:
431.309
SMILES:
COC(=O)c1c(C)oc(c1CC(=O)c1ccc(C)c(Cl)c1)-c1ccc(C)c(Cl)c1