Reaction Details Report a problem with these data
Target
Oxidized purine nucleoside triphosphate hydrolase
Ligand
BDBM227637
Substrate
BDBM227639
Meas. Tech.
In Vitro MTH1 Enzymatic Assay
pH
7.5±n/a
IC50
1.4e+4± 2e+3 nM
Comments
extracted
Citation
 Kumar, A; Kawamura, T; Kawatani, M; Osada, H; Zhang, KYJ Identification and structure-activity relationship of purine derivatives as novel MTH1 inhibitors. Chem Biol Drug Des 89:862-869 (2017) [PubMed]  Article 
Target
Name:
Oxidized purine nucleoside triphosphate hydrolase
Synonyms:
7,8-dihydro-8-oxoguanine triphosphatase | 8ODP_HUMAN | MTH1 | MutT homolog 1 protein (MTH1) | NUDT1
Type:
Protein
Mol. Mass.:
22514.81
Organism:
Homo sapiens (Human)
Description:
P36639
Residue:
197
Sequence:
MYWSNQITRRLGERVQGFMSGISPQQMGEPEGSWSGKNPGTMGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
  
Inhibitor
Name:
BDBM227637
Synonyms:
MTH1 inhibitor, 131
Type:
Small organic molecule
Emp. Form.:
C10H13N5O
Mol. Mass.:
219.2431
SMILES:
C\C(CO)=C/CNc1ncnc2[nH]cnc12
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM227639
Synonyms:
8-Oxo-2'-deoxyguanosine-5'-triphosphate | 8-Oxo-dGTP
Type:
Small organic molecule
Emp. Form.:
C10H16N5O14P3
Mol. Mass.:
523.1804
SMILES:
Nc1nc(=O)c2[nH]c(=O)n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c2[nH]1
Structure:
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