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Target
Poly [ADP-ribose] polymerase tankyrase-1
Ligand
BDBM50557886
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:
Homo sapiens (Human)
Description:
O95271
Residue:
1327
Sequence:
MAASRRSQHHHHHHQQQLQPAPGASAPPPPPPPPLSPGLAPGTTPASPTASGLAPFASPRHGLALPEGDGSRDPPDRPRSPDPVDGTSCCSTTSTICTVAAAPVVPAVSTSSAAGVAPNPAGSGSNNSPSSSSSPTSSSSSSPSSPGSSLAESPEAAGVSSTAPLGPGAAGPGTGVPAVSGALRELLEACRNGDVSRVKRLVDAANVNAKDMAGRKSSPLHFAAGFGRKDVVEHLLQMGANVHARDDGGLIPLHNACSFGHAEVVSLLLCQGADPNARDNWNYTPLHEAAIKGKIDVCIVLLQHGADPNIRNTDGKSALDLADPSAKAVLTGEYKKDELLEAARSGNEEKLMALLTPLNVNCHASDGRKSTPLHLAAGYNRVRIVQLLLQHGADVHAKDKGGLVPLHNACSYGHYEVTELLLKHGACVNAMDLWQFTPLHEAASKNRVEVCSLLLSHGADPTLVNCHGKSAVDMAPTPELRERLTYEFKGHSLLQAAREADLAKVKKTLALEIINFKQPQSHETALHCAVASLHPKRKQVTELLLRKGANVNEKNKDFMTPLHVAAERAHNDVMEVLHKHGAKMNALDTLGQTALHRAALAGHLQTCRLLLSYGSDPSIISLQGFTAAQMGNEAVQQILSESTPIRTSDVDYRLLEASKAGDLETVKQLCSSQNVNCRDLEGRHSTPLHFAAGYNRVSVVEYLLHHGADVHAKDKGGLVPLHNACSYGHYEVAELLVRHGASVNVADLWKFTPLHEAAAKGKYEICKLLLKHGADPTKKNRDGNTPLDLVKEGDTDIQDLLRGDAALLDAAKKGCLARVQKLCTPENINCRDTQGRNSTPLHLAAGYNNLEVAEYLLEHGADVNAQDKGGLIPLHNAASYGHVDIAALLIKYNTCVNATDKWAFTPLHEAAQKGRTQLCALLLAHGADPTMKNQEGQTPLDLATADDIRALLIDAMPPEALPTCFKPQATVVSASLISPASTPSCLSAASSIDNLTGPLAELAVGGASNAGDGAAGTERKEGEVAGLDMNISQFLKSLGLEHLRDIFETEQITLDVLADMGHEELKEIGINAYGHRHKLIKGVERLLGGQQGTNPYLTFHCVNQGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPEAPSQTATAAEQKT
  
Inhibitor
Name:
BDBM50557886
Synonyms:
CHEMBL4786460
Type:
Small organic molecule
Emp. Form.:
C32H30F3N5O3
Mol. Mass.:
589.6075
SMILES:
Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c2c1C |r,wU:26.30,wD:23.23,(48.53,-30.7,;49.87,-31.47,;49.87,-33.01,;51.2,-33.78,;52.54,-33.02,;53.88,-33.78,;53.88,-35.32,;52.55,-36.1,;51.22,-35.33,;49.89,-36.1,;49.89,-37.64,;51.24,-38.41,;52.56,-37.63,;53.91,-38.39,;55.25,-39.16,;51.25,-39.95,;49.84,-40.65,;52.83,-40.08,;51.09,-41.39,;55.23,-33.01,;56.56,-33.77,;55.22,-31.45,;56.55,-30.68,;57.89,-31.44,;57.88,-32.99,;59.21,-33.75,;60.55,-32.99,;60.54,-31.44,;59.21,-30.67,;61.88,-33.76,;61.88,-35.3,;63.21,-32.99,;64.55,-33.76,;64.54,-35.3,;65.87,-36.07,;67.21,-35.3,;67.2,-33.75,;65.87,-32.99,;53.87,-30.67,;53.86,-29.13,;52.53,-31.46,;51.2,-30.7,;51.19,-29.16,)|
Structure:
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