PDB Entry (6ume) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6ume | Resolution: 2.9 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: 657.536 | Depth: 31.1188 |
Hydrophobicity: 0.65367 | Drug Score: 0.119367 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide | ||
HET ID: QAJ | PubChem: 121256429 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: O=C(Cc1cccnc1)Nc1nnc(s1)NC1CCN(CC1)c1nnc(s1)NC(=O)Cc1cccnc1 | ||
Standard InChI: InChI=1S/C23H24N10O2S2/c34-18(11-15-3-1-7-24-13-15)27-21-30-29-20(36-21)26-17-5-9-33(10-6-17)23-32-31-22(37-23)28-19(35)12-16-4-2-8-25-14-16/h1-4,7-8,13-14,17H,5-6,9-12H2,(H,26,29)(H,27,30,34)(H,28,31,35) | ||
Molecular Formula: C23H24N10O2S2 | Mol. Weight: 536.63245 | Heavy Atoms: 37 |
Charge: 0 | Is Chiral: False | logP: 2.9069 |
HBD: 3 | HBA: 14 | TPSA: 207.29 |
#Bonds: 41 | #Rotatable Bonds: 11 | Shape Complexity: 0.3043478 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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