Reaction Details Report a problem with these data
Target
Polyunsaturated fatty acid 5-lipoxygenase
Ligand
BDBM50038649
Substrate
n/a
Meas. Tech.
ChEMBL_859391 (CHEMBL2167297)
IC50
3600±n/a nM
Citation
 Wu, Y; He, C; Gao, Y; He, S; Liu, Y; Lai, L Dynamic modeling of human 5-lipoxygenase-inhibitor interactions helps to discover novel inhibitors. J Med Chem 55:2597-605 (2012) [PubMed]  Article 
Target
Name:
Polyunsaturated fatty acid 5-lipoxygenase
Synonyms:
Alox5 | Arachidonate 5-lipoxygenase | LOX5_RAT
Type:
PROTEIN
Mol. Mass.:
78082.31
Organism:
Rattus norvegicus
Description:
ChEMBL_1432947
Residue:
673
Sequence:
MPSYTVTVATGSQWFAGTDDYIYLSLIGSAGCSEKHLLDKAFYNDFERGGRDSYDVTVDEELGEIYLVKIEKRKYRLHDDWYLKYITLKTPHDYIEFPCYRWITGEGEIVLRDGCAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWHDFADFEKIFVKISNTISERVKNHWQEDLMFGYQFLNGCNPVLIKRCTELPKKLPVTTEMVECSLERQLSLEQEVQEGNIFIVDYELLDGIDANKTDPCTHQFLAAPICLLYKNLANKIVPIAIQLNQTPGEKNPIFLPTDSKYDWLLAKIWVRSSDFHIHQTITHLLRTHLVSEVFGIAMYRQLPAVHPLFKLLVAHVRFTIAINTKAREQLNCEYGLFDKANATGGGGHVQMVQRAVQDLTYSSLCFPEAIKARGMDNTEDIPYYFYRDDGLLVWEAIQSFTTEVVSIYYEDDQVVEEDQELQDFVKDVYVYGMRGRKASGFPKSIKSREKLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMIRFRKNLEAIVSVIAERNKNKKLPYYYLSPDRIPNSVAI
  
Inhibitor
Name:
BDBM50038649
Synonyms:
2-(6-(4-chlorophenyl)-2,2-dimethyl-7-phenyl-2,3-dihydro-1H-pyrrolizin-5-yl)acetic acid | CHEMBL300982 | Licofelone | ML-3000 | [2-(4-Chloro-phenyl)-6,6-dimethyl-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]-acetic acid | [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1H-PYRROLIZIN-5-YL]ACETIC ACID
Type:
Small organic molecule
Emp. Form.:
C23H22ClNO2
Mol. Mass.:
379.879
SMILES:
CC1(C)Cc2c(c(c(CC(O)=O)n2C1)-c1ccc(Cl)cc1)-c1ccccc1
Structure:
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