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Target
Polyunsaturated fatty acid 5-lipoxygenase
Ligand
BDBM50211484
Substrate
n/a
Meas. Tech.
ChEMBL_436353 (CHEMBL905753)
IC50
1000±n/a nM
Citation
 Franke, L; Schwarz, O; Müller-Kuhrt, L; Hoernig, C; Fischer, L; George, S; Tanrikulu, Y; Schneider, P; Werz, O; Steinhilber, D; Schneider, G Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening. J Med Chem 50:2640-6 (2007) [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:
BDBM50211484
Synonyms:
1-(3-methylsulfanyl-phenyl)-3-(3,5a,10-trimethyl-2-oxo-2,3,3a,4,5,5a,6,10,10a,10b-decahydro-1-oxa-7-thia-9-aza-dicyclopenta[a,g]naphthalen-8-yl)-urea | CHEMBL227190
Type:
Small organic molecule
Emp. Form.:
C24H29N3O3S2
Mol. Mass.:
471.635
SMILES:
CSc1cccc(NC(=O)Nc2nc3C(C)C4C5OC(=O)C(C)C5CCC4(C)Cc3s2)c1 |w:26.28,16.27,21.21,23.24,17.17,14.14|
Structure:
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