Reaction Details Report a problem with these data
Target
Poly [ADP-ribose] polymerase tankyrase-2
Ligand
BDBM50541696
Substrate
n/a
Meas. Tech.
ChEMBL_1985232 (CHEMBL4618638)
IC50
1.1±n/a nM
Citation
 Waaler, J; Leenders, RGG; Sowa, ST; Alam Brinch, S; Lycke, M; Nieczypor, P; Aertssen, S; Murthy, S; Galera-Prat, A; Damen, E; Wegert, A; Nazaré, M; Lehtiö, L; Krauss, S Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor. J Med Chem 63:6834-6846 (2020) [PubMed]  Article 
Target
Name:
Poly [ADP-ribose] polymerase tankyrase-2
Synonyms:
(ARTD6 or PARP5b) | PARP5B | Poly [ADP-ribose] polymerase tankyrase-2 | TANK2 | TNKL | TNKS2 | TNKS2_HUMAN | TPoly [ADP-ribose] polymerase tankyrase-2 | Tankyrase 2 | Tankyrase II | Tankyrase-2 | Tankyrase-2 (TNKS-2) | Tankyrase-2 (TNKS2)
Type:
Enzyme
Mol. Mass.:
126937.16
Organism:
Homo sapiens (Human)
Description:
Q9H2K2
Residue:
1166
Sequence:
MSGRRCAGGGAACASAAAEAVEPAARELFEACRNGDVERVKRLVTPEKVNSRDTAGRKSTPLHFAAGFGRKDVVEYLLQNGANVQARDDGGLIPLHNACSFGHAEVVNLLLRHGADPNARDNWNYTPLHEAAIKGKIDVCIVLLQHGAEPTIRNTDGRTALDLADPSAKAVLTGEYKKDELLESARSGNEEKMMALLTPLNVNCHASDGRKSTPLHLAAGYNRVKIVQLLLQHGADVHAKDKGDLVPLHNACSYGHYEVTELLVKHGACVNAMDLWQFTPLHEAASKNRVEVCSLLLSYGADPTLLNCHNKSAIDLAPTPQLKERLAYEFKGHSLLQAAREADVTRIKKHLSLEMVNFKHPQTHETALHCAAASPYPKRKQICELLLRKGANINEKTKEFLTPLHVASEKAHNDVVEVVVKHEAKVNALDNLGQTSLHRAAYCGHLQTCRLLLSYGCDPNIISLQGFTALQMGNENVQQLLQEGISLGNSEADRQLLEAAKAGDVETVKKLCTVQSVNCRDIEGRQSTPLHFAAGYNRVSVVEYLLQHGADVHAKDKGGLVPLHNACSYGHYEVAELLVKHGAVVNVADLWKFTPLHEAAAKGKYEICKLLLQHGADPTKKNRDGNTPLDLVKDGDTDIQDLLRGDAALLDAAKKGCLARVKKLSSPDNVNCRDTQGRHSTPLHLAAGYNNLEVAEYLLQHGADVNAQDKGGLIPLHNAASYGHVDVAALLIKYNACVNATDKWAFTPLHEAAQKGRTQLCALLLAHGADPTLKNQEGQTPLDLVSADDVSALLTAAMPPSALPSCYKPQVLNGVRSPGATADALSSGPSSPSSLSAASSLDNLSGSFSELSSVVSSSGTEGASSLEKKEVPGVDFSITQFVRNLGLEHLMDIFEREQITLDVLVEMGHKELKEIGINAYGHRHKLIKGVERLISGQQGLNPYLTLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEGMVDG
  
Inhibitor
Name:
BDBM50541696
Synonyms:
CHEMBL4634146
Type:
Small organic molecule
Emp. Form.:
C27H22FN7O3S
Mol. Mass.:
543.572
SMILES:
CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(60.08,-4.37,;61.23,-5.39,;61.62,-6.88,;60.14,-6.48,;62.7,-4.92,;63.85,-5.95,;65.31,-5.47,;65.63,-3.97,;64.48,-2.94,;63.02,-3.41,;67.09,-3.5,;67.56,-2.03,;69.1,-2.03,;69.58,-3.5,;71.04,-3.97,;71.74,-5.35,;73.11,-4.65,;72.42,-3.28,;74.58,-5.13,;75.73,-4.1,;75.4,-2.59,;77.19,-4.57,;78.32,-3.54,;79.79,-4.01,;80.11,-5.52,;78.97,-6.56,;79.29,-8.05,;78.16,-9.08,;76.69,-8.61,;76.37,-7.1,;77.51,-6.08,;68.33,-4.4,;68.34,-5.94,;67,-6.71,;67,-8.25,;68.33,-9.02,;69.67,-8.24,;69.67,-6.7,;71,-5.93,)|
Structure:
Search PDB for entries with ligand similarity: