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Target
Polyunsaturated fatty acid 5-lipoxygenase
Ligand
BDBM50444531
Substrate
n/a
Meas. Tech.
ChEMBL_1281541 (CHEMBL3102107)
IC50
30±n/a nM
Citation
 Achenbach, J; Klingler, FM; Blöcher, R; Moser, D; Häfner, AK; Rödl, CB; Kretschmer, S; Krüger, B; Löhr, F; Stark, H; Hofmann, B; Steinhilber, D; Proschak, E Exploring the chemical space of multitarget ligands using aligned self-organizing maps. ACS Med Chem Lett 4:1169-72 (2013) [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:
BDBM50444531
Synonyms:
CHEMBL3099680
Type:
Small organic molecule
Emp. Form.:
C26H27N3O2S
Mol. Mass.:
445.576
SMILES:
Oc1ccc(Nc2nc(cs2)-c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1 |TLB:21:22:25.20.19:26,THB:21:20:27.22.23:26,19:20:23:27.18.26,19:18:23:21.25.20,16:18:23:21.25.20|
Structure:
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