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Target
Poly [ADP-ribose] polymerase tankyrase-2
Ligand
BDBM50541718
Substrate
n/a
Meas. Tech.
ChEMBL_1985232 (CHEMBL4618638)
IC50
9.3±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:
BDBM50541718
Synonyms:
CHEMBL4633531
Type:
Small organic molecule
Emp. Form.:
C27H22ClN7O2
Mol. Mass.:
511.962
SMILES:
CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)n2c3ccc(cc3[nH]c2=O)C#N)n1-c1ccccc1Cl |r,wU:15.18,wD:13.13,(29.39,-5.09,;30.85,-4.61,;31.99,-5.63,;33.45,-5.15,;34.61,-6.18,;36.07,-5.7,;36.38,-4.2,;35.24,-3.16,;33.77,-3.64,;37.84,-3.72,;38.32,-2.26,;39.86,-2.26,;40.34,-3.72,;41.8,-4.2,;42.51,-5.58,;43.88,-4.87,;43.18,-3.51,;45.35,-5.36,;45.83,-6.81,;45.07,-8.14,;45.83,-9.47,;47.38,-9.47,;48.15,-8.14,;47.37,-6.82,;47.85,-5.35,;46.61,-4.44,;46.6,-2.89,;48.17,-10.8,;48.94,-12.13,;39.09,-4.63,;39.1,-6.17,;37.76,-6.94,;37.76,-8.48,;39.1,-9.25,;40.44,-8.47,;40.43,-6.94,;41.76,-6.16,)|
Structure:
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