Reaction Details Report a problem with these data
Target
Lipoxygenase
Ligand
BDBM222269
Substrate
n/a
Meas. Tech.
Molecular Docking
Ki
868.14±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 
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:
BDBM222269
Synonyms:
2-Methyl-4-(2-oxo-2-phenyl-ethyl)-5-phenyl-furan-3-carboxylic acid ethyl ester (3b)
Type:
Small organic molecule
Emp. Form.:
C22H20O4
Mol. Mass.:
348.3918
SMILES:
CCOC(=O)c1c(C)oc(c1CC(=O)c1ccccc1)-c1ccccc1
Structure:
Search PDB for entries with ligand similarity: