Reaction Details Report a problem with these data
Target
Polyunsaturated fatty acid 5-lipoxygenase
Ligand
BDBM50576510
Substrate
n/a
Meas. Tech.
ChEMBL_2127368 (CHEMBL4836713)
IC50
170±n/a nM
Citation
 Neukirch, K; Alsabil, K; Dinh, CP; Bilancia, R; Raasch, M; Ville, A; Cerqua, I; Viault, G; Bréard, D; Pace, S; Temml, V; Brunner, E; Jordan, PM; Marques, MC; Loeser, K; Gollowitzer, A; Permann, S; Gerstmeier, J; Lorkowski, S; Stuppner, H; Garscha, U; Rodrigues, T; Bernardes, GJL; Schuster, D; Séraphin, D; Richomme, P; Rossi, A; Mosig, AS; Roviezzo, F; Werz, O; Helesbeux, JJ; Koeberle, A Exploration of Long-Chain Vitamin E Metabolites for the Discovery of a Highly Potent, Orally Effective, and Metabolically Stable 5-LOX Inhibitor that Limits Inflammation. J Med Chem 64:11496-11526 (2021) [PubMed]  Article 
Target
Name:
Polyunsaturated fatty acid 5-lipoxygenase
Synonyms:
5-LO | 5-Lipo-oxygenase (5-LOX) | 5-Lipoxygenase (5-LO) | 5-Lipoxygenase (LOX) | 5-Lipoygenase | 5-lipoxygenase/FLAP | ALOX5 | Arachidonate 5-lipoxygenase | LOG5 | LOX5_HUMAN
Type:
Enzyme
Mol. Mass.:
77972.74
Organism:
Homo sapiens (Human)
Description:
Recombinant protein was purified from E. coli lysate. After ammonium sulfate precipitation and subsequent steps, the supernatant (S100) was used for 5-LO activity assay.
Residue:
674
Sequence:
MPSYTVTVATGSQWFAGTDDYIYLSLVGSAGCSEKHLLDKPFYNDFERGAVDSYDVTVDEELGEIQLVRIEKRKYWLNDDWYLKYITLKTPHGDYIEFPCYRWITGDVEVVLRDGRAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGCNPVLIRRCTELPEKLPVTTEMVECSLERQLSLEQEVQQGNIFIVDFELLDGIDANKTDPCTLQFLAAPICLLYKNLANKIVPIAIQLNQIPGDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLLRTHLVSEVFGIAMYRQLPAVHPIFKLLVAHVRFTIAINTKAREQLICECGLFDKANATGGGGHVQMVQRAMKDLTYASLCFPEAIKARGMESKEDIPYYFYRDDGLLVWEAIRTFTAEVVDIYYEGDQVVEEDPELQDFVNDVYVYGMRGRKSSGFPKSVKSREQLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMARFRKNLEAIVSVIAERNKKKQLPYYYLSPDRIPNSVAI
  
Inhibitor
Name:
BDBM50576510
Synonyms:
CHEMBL4856621
Type:
Small organic molecule
Emp. Form.:
C28H40O5
Mol. Mass.:
456.6142
SMILES:
[#6]\[#6](-[#6]-[#6]\[#6]=[#6](\[#6]-[#8])-[#6]-[#8])=[#6]/[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2c(-[#8]1)c(-[#6])cc(-[#8])c2-[#6]=O |r|
Structure:
Search PDB for entries with ligand similarity: