PDB Entry (6us4) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6us4 | Resolution: 1.95 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32184970 | DOI: 10.1021/acsmedchemlett.9b00420 | |
Protein |
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Protein Name: 7,8-dihydro-8-oxoguanine triphosphatase | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: P36639 (8ODP_HUMAN) | Organism: Homo sapiens |
Gene Symbol: NUDT1 | Gene ID: 4521 |
Pocket Descriptors | |
Volume: 643.2 | Depth: 17.6454 |
Hydrophobicity: 0.761006 | Drug Score: 0.74161 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine | ||
HET ID: GN6 | PubChem: 82556507 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: Nc1nn2c(n1)cccc2c1cccc(c1Cl)Cl | ||
Standard InChI: InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17) | ||
Molecular Formula: C12H8Cl2N4 | Mol. Weight: 279.12473 | Heavy Atoms: 18 |
Charge: 0 | Is Chiral: False | logP: 3.8665 |
HBD: 1 | HBA: 4 | TPSA: 56.21 |
#Bonds: 20 | #Rotatable Bonds: 1 | Shape Complexity: 0.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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