Reaction Details Report a problem with these data
Target
Poly [ADP-ribose] polymerase tankyrase-1
Ligand
BDBM50495332
Substrate
n/a
Meas. Tech.
ChEMBL_2060530 (CHEMBL4715531)
IC50
6.3±n/a nM
Citation
 Qin, D; Lin, X; Liu, Z; Chen, Y; Zhang, Z; Wu, C; Liu, L; Pan, Y; Laquerre, S; Emery, J; Fergusson, J; Roland, K; Keenan, R; Oliff, A; Kumar, S; Cheung, M; Su, DS Discovery of Orally Bioavailable Ligand Efficient Quinazolindiones as Potent and Selective Tankyrases Inhibitors. ACS Med Chem Lett 12:1005-1010 (2021) [PubMed]  Article 
Target
Name:
Poly [ADP-ribose] polymerase tankyrase-1
Synonyms:
(ARTD5 or PARP5a) | PARP5A | PARPL | Poly [ADP-ribose] polymerase 5 (PARP5) | Poly [ADP-ribose] polymerase tankyrase-1 | TIN1 | TINF1 | TNKS | TNKS1 | TNKS1_HUMAN | Tankyrase 1 | Tankyrase 1/2 | Tankyrase-1 | Tankyrase-1 (TNKS-1) | Tankyrase-1 (TNKS1)
Type:
Enzyme
Mol. Mass.:
142058.03
Organism:
Human
Description:
O95271
Residue:
1327
Sequence:
MAASRRSQHHHHHHQQQLQPAPGASAPPPPPPPPLSPGLAPGTTPASPTASGLAPFASPRHGLALPEGDGSRDPPDRPRSPDPVDGTSCCSTTSTICTVAAAPVVPAVSTSSAAGVAPNPAGSGSNNSPSSSSSPTSSSSSSPSSPGSSLAESPEAAGVSSTAPLGPGAAGPGTGVPAVSGALRELLEACRNGDVSRVKRLVDAANVNAKDMAGRKSSPLHFAAGFGRKDVVEHLLQMGANVHARDDGGLIPLHNACSFGHAEVVSLLLCQGADPNARDNWNYTPLHEAAIKGKIDVCIVLLQHGADPNIRNTDGKSALDLADPSAKAVLTGEYKKDELLEAARSGNEEKLMALLTPLNVNCHASDGRKSTPLHLAAGYNRVRIVQLLLQHGADVHAKDKGGLVPLHNACSYGHYEVTELLLKHGACVNAMDLWQFTPLHEAASKNRVEVCSLLLSHGADPTLVNCHGKSAVDMAPTPELRERLTYEFKGHSLLQAAREADLAKVKKTLALEIINFKQPQSHETALHCAVASLHPKRKQVTELLLRKGANVNEKNKDFMTPLHVAAERAHNDVMEVLHKHGAKMNALDTLGQTALHRAALAGHLQTCRLLLSYGSDPSIISLQGFTAAQMGNEAVQQILSESTPIRTSDVDYRLLEASKAGDLETVKQLCSSQNVNCRDLEGRHSTPLHFAAGYNRVSVVEYLLHHGADVHAKDKGGLVPLHNACSYGHYEVAELLVRHGASVNVADLWKFTPLHEAAAKGKYEICKLLLKHGADPTKKNRDGNTPLDLVKEGDTDIQDLLRGDAALLDAAKKGCLARVQKLCTPENINCRDTQGRNSTPLHLAAGYNNLEVAEYLLEHGADVNAQDKGGLIPLHNAASYGHVDIAALLIKYNTCVNATDKWAFTPLHEAAQKGRTQLCALLLAHGADPTMKNQEGQTPLDLATADDIRALLIDAMPPEALPTCFKPQATVVSASLISPASTPSCLSAASSIDNLTGPLAELAVGGASNAGDGAAGTERKEGEVAGLDMNISQFLKSLGLEHLRDIFETEQITLDVLADMGHEELKEIGINAYGHRHKLIKGVERLLGGQQGTNPYLTFHCVNQGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPEAPSQTATAAEQKT
  
Inhibitor
Name:
BDBM50495332
Synonyms:
CHEMBL3109648
Type:
Small organic molecule
Emp. Form.:
C26H23F4N3O4
Mol. Mass.:
517.4721
SMILES:
Cc1c(F)ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c12 |r,wU:28.32,wD:25.25,(15.29,-18.93,;15.3,-20.47,;13.97,-21.24,;12.63,-20.47,;13.96,-22.79,;15.3,-23.56,;16.63,-22.78,;17.96,-23.55,;17.95,-25.09,;16.62,-25.86,;15.29,-25.08,;13.96,-25.85,;13.95,-27.39,;15.29,-28.16,;16.62,-27.4,;17.95,-28.15,;19.29,-28.93,;15.29,-29.7,;13.96,-30.48,;16.63,-30.48,;15.28,-31.24,;19.3,-22.79,;20.64,-23.56,;19.3,-21.24,;20.64,-20.47,;21.98,-21.25,;21.96,-22.79,;23.29,-23.55,;24.62,-22.8,;24.63,-21.26,;23.3,-20.47,;25.95,-23.57,;25.95,-25.12,;27.29,-22.82,;17.96,-20.46,;17.96,-18.92,;16.63,-21.24,)|
Structure:
Search PDB for entries with ligand similarity: