PDB Entry (6ujg) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6ujg | Resolution: 3.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: Glutaminase kidney isoform, mitochondrial | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: O94925 (GLSK_HUMAN) | Organism: Homo sapiens |
Gene Symbol: GLS | Gene ID: 2744 |
Pocket Descriptors | |
Volume: 982.528 | Depth: 66.4266 |
Hydrophobicity: 0.662304 | Drug Score: 0.99984 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | ||
HET ID: Q9A | PubChem: 121256441 | |
DrugBank: - | ChEMBL: CHEMBL3770033 | |
Canonical SMILES: CC(=O)Nc1nnc(s1)N[C@H]1CCN(C1)c1nnc(s1)NC(=O)C | ||
Standard InChI: InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m0/s1 | ||
Molecular Formula: C12H16N8O2S2 | Mol. Weight: 368.43784 | Heavy Atoms: 24 |
Charge: 0 | Is Chiral: True | logP: 1.2812 |
HBD: 3 | HBA: 12 | TPSA: 181.51 |
#Bonds: 27 | #Rotatable Bonds: 7 | Shape Complexity: 0.5 |
Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule |
Binding Affinity |
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