Reaction Details Report a problem with these data
Target
Oxidized purine nucleoside triphosphate hydrolase
Ligand
BDBM227634
Substrate
BDBM227640
Meas. Tech.
In Vitro MTH1 Enzymatic Assay
pH
7.5±n/a
IC50
4.2e+2± 2.5e+2 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:
2-hydroxy-dATP diphosphatase | 3.6.1.- | 3.6.1.56 | 7,8-dihydro-8-oxoguanine triphosphatase | 8-oxo-dGTPase | 8ODP_HUMAN | MTH1 | Methylated purine nucleoside triphosphate hydrolase | MutT homolog 1 protein (MTH1) | NUDT1 | Nucleoside diphosphate-linked moiety X motif 1 | Nudix motif 1 | Oxidized purine nucleoside triphosphate hydrolase [42-197]
Type:
Protein
Mol. Mass.:
22514.81
Organism:
Homo sapiens (Human)
Description:
P36639
Residue:
156
Sequence:
MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
  
Inhibitor
Name:
BDBM227634
Synonyms:
MTH1 inhibitor, 121
Type:
Small organic molecule
Emp. Form.:
C15H18N6O2
Mol. Mass.:
314.3424
SMILES:
COc1ccc(CCNc2nc(N)nc3[nH]cnc23)cc1OC
Structure:
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Substrate
Name:
BDBM227640
Synonyms:
2-OH-dATP
Type:
Small organic molecule
Emp. Form.:
C10H16N5O13P3
Mol. Mass.:
507.181
SMILES:
Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1
Structure:
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