Reaction Details Report a problem with these data
Target
Polyunsaturated fatty acid 5-lipoxygenase
Ligand
BDBM50029781
Substrate
n/a
Meas. Tech.
ChEMBL_2074990 (CHEMBL4730524)
IC50
90±n/a nM
Citation
 Hiesinger, K; Kramer, JS; Beyer, S; Eckes, T; Brunst, S; Flauaus, C; Wittmann, SK; Weizel, L; Kaiser, A; Kretschmer, SBM; George, S; Angioni, C; Heering, J; Geisslinger, G; Schubert-Zsilavecz, M; Schmidtko, A; Pogoryelov, D; Pfeilschifter, J; Hofmann, B; Steinhilber, D; Schwalm, S; Proschak, E Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase. J Med Chem 63:11498-11521 (2020) [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 | LOX5_HUMAN | ALOX5 | LOG5 | 5-lipoxygenase/FLAP | Arachidonate 5-lipoxygenase
Type:
Enzyme
Mol. Mass.:
77972.74
Organism:
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:
BDBM50029781
Synonyms:
(R)-(+)-N-{3-[5-(4-fluorobenzyl)thien-2-yl]-1-methylprop-2-ynyl}-N-hydroxyurea | {3-[5-(4-Fluoro-benzyl)-thiophen-2-yl]-1-methyl-prop-2-ynyl}-hydroxy urea | A-85761 | N-{(1R)-3-[5-(4-fluorobenzyl)thien-2-yl]-1-methylprop-2-ynyl}-N-hydroxyurea | Atreleuton | N-{(1R)-3-[5-(4-fluorobenzyl)thien-2-yl]-1-methylprop-2-ynyl}-N-hydroxyurea (ABT-761) | CHEMBL59356
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
Structure:
Search PDB for entries with ligand similarity: