Reaction Details Report a problem with these data
Target
Xanthine dehydrogenase/oxidase
Ligand
BDBM50528573
Substrate
n/a
Meas. Tech.
ChEMBL_1905450 (CHEMBL4407808)
IC50
69±n/a nM
Citation
 Zhang, B; Dai, X; Bao, Z; Mao, Q; Duan, Y; Yang, Y; Wang, S Targeting the subpocket in xanthine oxidase: Design, synthesis, and biological evaluation of 2-[4-alkoxy-3-(1H-tetrazol-1-yl) phenyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid derivatives. Eur J Med Chem 181:0 (2019) [PubMed]  Article 
Target
Name:
Xanthine dehydrogenase/oxidase
Synonyms:
XDH | XDH_BOVIN | Xanthine dehydrogenase | Xanthine oxidase | Xanthine oxidase (XO)
Type:
Protein
Mol. Mass.:
146809.00
Organism:
Bos taurus (Bovine)
Description:
P80457
Residue:
1332
Sequence:
MTADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKNGGCCGGNGNNPNCCMNQKKDHTVTLSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASLGGNIITASPISDLNPVFMASGTKLTIVSRGTRRTVPMDHTFFPSYRKTLLGPEEILLSIEIPYSREDEFFSAFKQASRREDDIAKVTCGMRVLFQPGSMQVKELALCYGGMADRTISALKTTQKQLSKFWNEKLLQDVCAGLAEELSLSPDAPGGMIEFRRTLTLSFFFKFYLTVLKKLGKDSKDKCGKLDPTYTSATLLFQKDPPANIQLFQEVPNGQSKEDTVGRPLPHLAAAMQASGEAVYCDDIPRYENELFLRLVTSTRAHAKIKSIDVSEAQKVPGFVCFLSADDIPGSNETGLFNDETVFAKDTVTCVGHIIGAVVADTPEHAERAAHVVKVTYEDLPAIITIEDAIKNNSFYGSELKIEKGDLKKGFSEADNVVSGELYIGGQDHFYLETHCTIAIPKGEEGEMELFVSTQNAMKTQSFVAKMLGVPVNRILVRVKRMGGGFGGKETRSTLVSVAVALAAYKTGHPVRCMLDRNEDMLITGGRHPFLARYKVGFMKTGTIVALEVDHYSNAGNSRDLSHSIMERALFHMDNCYKIPNIRGTGRLCKTNLSSNTAFRGFGGPQALFIAENWMSEVAVTCGLPAEEVRWKNMYKEGDLTHFNQRLEGFSVPRCWDECLKSSQYYARKSEVDKFNKENCWKKRGLCIIPTKFGISFTVPFLNQAGALIHVYTDGSVLVSHGGTEMGQGLHTKMVQVASKALKIPISKIYISETSTNTVPNSSPTAASVSTDIYGQAVYEACQTILKRLEPFKKKNPDGSWEDWVMAAYQDRVSLSTTGFYRTPNLGYSFETNSGNAFHYFTYGVACSEVEIDCLTGDHKNLRTDIVMDVGSSLNPAIDIGQVEGAFVQGLGLFTLEELHYSPEGSLHTRGPSTYKIPAFGSIPTEFRVSLLRDCPNKKAIYASKAVGEPPLFLGASVFFAIKDAIRAARAQHTNNNTKELFRLDSPATPEKIRNACVDKFTTLCVTGAPGNCKPWSLRV
  
Inhibitor
Name:
BDBM50528573
Synonyms:
CHEMBL4555756
Type:
Small organic molecule
Emp. Form.:
C18H17N5O4
Mol. Mass.:
367.3587
SMILES:
CC(C)=CCOc1ccc(cc1-n1ccnn1)-c1ncc(C(O)=O)c(=O)[nH]1 |(40.07,-9.38,;41.4,-8.61,;41.4,-7.07,;42.74,-9.38,;44.07,-8.61,;45.4,-9.38,;46.74,-8.61,;46.74,-7.07,;48.07,-6.3,;49.4,-7.06,;49.41,-8.61,;48.07,-9.38,;48.07,-10.92,;46.83,-11.83,;47.31,-13.29,;48.85,-13.29,;49.33,-11.83,;50.73,-6.29,;52.07,-7.06,;53.39,-6.29,;53.39,-4.75,;54.73,-3.97,;56.06,-4.74,;54.73,-2.43,;52.06,-3.98,;52.06,-2.44,;50.72,-4.75,)|
Structure:
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