PDB Entry (5r5e) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5r5e | Resolution: 1.58 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: Uridine diphosphate glucose pyrophosphatase NUDT22 | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: Q9BRQ3 (NUD22_HUMAN) | Organism: Homo sapiens |
Gene Symbol: NUDT22 | Gene ID: 84304 |
Pocket Descriptors | |
Volume: 1295.55 | Depth: 24.8966 |
Hydrophobicity: 0.665468 | Drug Score: 0.757719 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: ~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine | ||
HET ID: GV1 | PubChem: 1076193 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C)C | ||
Standard InChI: InChI=1S/C10H13N3S/c1-6-7(2)14-10-8(6)9(13(3)4)11-5-12-10/h5H,1-4H3 | ||
Molecular Formula: C10H13N3S | Mol. Weight: 207.29532 | Heavy Atoms: 14 |
Charge: 0 | Is Chiral: False | logP: 2.3741 |
HBD: 0 | HBA: 4 | TPSA: 57.26 |
#Bonds: 15 | #Rotatable Bonds: 1 | Shape Complexity: 0.4 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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