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Target
Poly [ADP-ribose] polymerase tankyrase-1
Ligand
BDBM50557899
Substrate
n/a
Meas. Tech.
ChEMBL_2060530 (CHEMBL4715531)
IC50
40±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:
BDBM50557899
Synonyms:
CHEMBL4764192
Type:
Small organic molecule
Emp. Form.:
C25H21F4N3O4
Mol. Mass.:
503.4456
SMILES:
OC(=O)[C@H]1CC[C@H](Cn2c(=O)n(Cc3cccc(c3C#N)C(F)(F)F)c3cccc(F)c3c2=O)CC1 |r,wU:3.2,wD:6.6,(16.02,-47.52,;14.69,-48.29,;14.69,-49.83,;13.35,-47.52,;12.02,-48.29,;10.69,-47.52,;10.7,-45.98,;9.36,-45.21,;8.03,-45.99,;8.04,-47.54,;9.37,-48.31,;6.69,-48.32,;6.7,-49.86,;5.36,-50.63,;4.03,-49.86,;2.7,-50.63,;2.7,-52.17,;4.05,-52.94,;5.37,-52.16,;6.72,-52.93,;8.06,-53.69,;4.06,-54.48,;2.65,-55.18,;5.64,-54.61,;3.9,-55.93,;5.35,-47.55,;4.01,-48.32,;2.68,-47.55,;2.68,-46,;4.01,-45.23,;4.01,-43.7,;5.34,-46,;6.68,-45.21,;6.67,-43.66,;12.02,-45.21,;13.35,-45.98,)|
Structure:
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