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Target
DNA ligase 1
Ligand
BDBM50262041
Substrate
n/a
Meas. Tech.
ChEMBL_514273 (CHEMBL979103)
IC50
600±n/a nM
Citation
 Zhong, S; Chen, X; Zhu, X; Dziegielewska, B; Bachman, KE; Ellenberger, T; Ballin, JD; Wilson, GM; Tomkinson, AE; MacKerell, AD Identification and validation of human DNA ligase inhibitors using computer-aided drug design. J Med Chem 51:4553-62 (2008) [PubMed]  Article 
Target
Name:
DNA ligase 1
Synonyms:
ATP-dependent DNA ligase | DNA Ligase I | DNLI1_HUMAN | Fatty Acid Amide Hydrolase | LIG1 | Polydeoxyribonucleotide synthase [ATP]
Type:
Enzyme
Mol. Mass.:
101721.76
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
919
Sequence:
MQRSIMSFFHPKKEGKAKKPEKEASNSSRETEPPPKAALKEWNGVVSESDSPVKRPGRKAARVLGSEGEEEDEALSPAKGQKPALDCSQVSPPRPATSPENNASLSDTSPMDSSPSGIPKRRTARKQLPKRTIQEVLEEQSEDEDREAKRKKEEEEEETPKESLTEAEVATEKEGEDGDQPTTPPKPLKTSKAETPTESVSEPEVATKQELQEEEEQTKPPRRAPKTLSSFFTPRKPAVKKEVKEEEPGAPGKEGAAEGPLDPSGYNPAKNNYHPVEDACWKPGQKVPYLAVARTFEKIEEVSARLRMVETLSNLLRSVVALSPPDLLPVLYLSLNHLGPPQQGLELGVGDGVLLKAVAQATGRQLESVRAEAAEKGDVGLVAENSRSTQRLMLPPPPLTASGVFSKFRDIARLTGSASTAKKIDIIKGLFVACRHSEARFIARSLSGRLRLGLAEQSVLAALSQAVSLTPPGQEFPPAMVDAGKGKTAEARKTWLEEQGMILKQTFCEVPDLDRIIPVLLEHGLERLPEHCKLSPGIPLKPMLAHPTRGISEVLKRFEEAAFTCEYKYDGQRAQIHALEGGEVKIFSRNQEDNTGKYPDIISRIPKIKLPSVTSFILDTEAVAWDREKKQIQPFQVLTTRKRKEVDASEIQVQVCLYAFDLIYLNGESLVREPLSRRRQLLRENFVETEGEFVFATSLDTKDIEQIAEFLEQSVKDSCEGLMVKTLDVDATYEIAKRSHNWLKLKKDYLDGVGDTLDLVVIGAYLGRGKRAGRYGGFLLASYDEDSEELQAICKLGTGFSDEELEEHHQSLKALVLPSPRPYVRIDGAVIPDHWLDPSAVWEVKCADLSLSPIYPAARGLVDSDKGISLRFPRFIRVREDKQPEQATTSAQVACLYRKQSQIQNQQGEDSGSDPEDTY
  
Inhibitor
Name:
BDBM50262041
Synonyms:
5-(((5-carboxy-2-methylfuran-3-yl)methylthio)methyl)-2-methylfuran-3-carboxylic acid | CHEMBL468590
Type:
Small organic molecule
Emp. Form.:
C14H14O6S
Mol. Mass.:
310.322
SMILES:
Cc1oc(cc1CSCc1cc(C(O)=O)c(C)o1)C(O)=O
Structure:
Search PDB for entries with ligand similarity: