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Target
Xanthine dehydrogenase/oxidase
Ligand
BDBM50267751
Substrate
n/a
Meas. Tech.
ChEMBL_1703425 (CHEMBL4054658)
IC50
92±n/a nM
Citation
 ?melcerovi?, A; Tomovi?, K; ?melcerovi?, ?; Petronijevi?, ?; Koci?, G; Toma?i?, T; Jakopin, ?; Anderluh, M Xanthine oxidase inhibitors beyond allopurinol and febuxostat; an overview and selection of potential leads based on in silico calculated physico-chemical properties, predicted pharmacokinetics and toxicity. Eur J Med Chem 135:491-516 (2017) [PubMed]  Article 
Target
Name:
Xanthine dehydrogenase/oxidase
Synonyms:
XD | XDH | XDHA | XDH_HUMAN | XO | Xanthine dehydrogenase | Xanthine dehydrogenase/oxidase | Xanthine oxidase
Type:
Enzyme
Mol. Mass.:
146441.21
Organism:
Homo sapiens (Human)
Description:
P47989
Residue:
1333
Sequence:
MTADKLVFFVNGRKVVEKNADPETTLLAYLRRKLGLSGTKLGCGEGGCGACTVMLSKYDRLQNKIVHFSANACLAPICSLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTMEEIENAFQGNLCRCTGYRPILQGFRTFARDGGCCGGDGNNPNCCMNQKKDHSVSLSPSLFKPEEFTPLDPTQEPIFPPELLRLKDTPRKQLRFEGERVTWIQASTLKELLDLKAQHPDAKLVVGNTEIGIEMKFKNMLFPMIVCPAWIPELNSVEHGPDGISFGAACPLSIVEKTLVDAVAKLPAQKTEVFRGVLEQLRWFAGKQVKSVASVGGNIITASPISDLNPVFMASGAKLTLVSRGTRRTVQMDHTFFPGYRKTLLSPEEILLSIEIPYSREGEYFSAFKQASRREDDIAKVTSGMRVLFKPGTTEVQELALCYGGMANRTISALKTTQRQLSKLWKEELLQDVCAGLAEELHLPPDAPGGMVDFRCTLTLSFFFKFYLTVLQKLGQENLEDKCGKLDPTFASATLLFQKDPPADVQLFQEVPKGQSEEDMVGRPLPHLAADMQASGEAVYCDDIPRYENELSLRLVTSTRAHAKIKSIDTSEAKKVPGFVCFISADDVPGSNITGICNDETVFAKDKVTCVGHIIGAVVADTPEHTQRAAQGVKITYEELPAIITIEDAIKNNSFYGPELKIEKGDLKKGFSEADNVVSGEIYIGGQEHFYLETHCTIAVPKGEAGEMELFVSTQNTMKTQSFVAKMLGVPANRIVVRVKRMGGGFGGKETRSTVVSTAVALAAYKTGRPVRCMLDRDEDMLITGGRHPFLARYKVGFMKTGTVVALEVDHFSNVGNTQDLSQSIMERALFHMDNCYKIPNIRGTGRLCKTNLPSNTAFRGFGGPQGMLIAECWMSEVAVTCGMPAEEVRRKNLYKEGDLTHFNQKLEGFTLPRCWEECLASSQYHARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALLHVYTDGSVLLTHGGTEMGQGLHTKMVQVASRALKIPTSKIYISETSTNTVPNTSPTAASVSADLNGQAVYAACQTILKRLEPYKKKNPSGSWEDWVTAAYMDTVSLSATGFYRTPNLGYSFETNSGNPFHYFSYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPIEFRVSLLRDCPNKKAIYASKAVGEPPLFLAASIFFAIKDAIRAARAQHTGNNVKELFRLDSPATPEKIRNACVDKFTTLCVTGVPENCKPWSVRV
  
Inhibitor
Name:
BDBM50267751
Synonyms:
CHEMBL4100064
Type:
Small organic molecule
Emp. Form.:
C30H22O10
Mol. Mass.:
542.4897
SMILES:
Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)c(c2O1)-c1cc(ccc1O)C1CC(=O)c2c(O)cc(O)cc2O1 |(38.75,-8.78,;37.41,-9.55,;37.41,-11.09,;36.07,-11.85,;34.74,-11.08,;34.74,-9.54,;36.07,-8.77,;33.41,-11.84,;33.41,-13.38,;32.07,-14.15,;32.06,-15.69,;30.74,-13.38,;29.41,-14.15,;29.41,-15.69,;28.07,-13.38,;28.08,-11.84,;26.74,-11.07,;29.4,-11.07,;30.74,-11.83,;32.07,-11.06,;29.4,-9.54,;28.06,-8.78,;28.05,-7.24,;29.39,-6.46,;30.72,-7.23,;30.73,-8.76,;32.06,-9.53,;26.72,-6.47,;25.4,-7.25,;24.06,-6.49,;22.73,-7.26,;24.05,-4.94,;22.72,-4.18,;21.39,-4.95,;22.71,-2.64,;24.06,-1.86,;24.06,-.32,;25.39,-2.63,;25.39,-4.17,;26.71,-4.93,)|
Structure:
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