PDB Entry (6ujg)

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Visualizer: MichelaNGLo

PDB ID: 6ujg Resolution: 3.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
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
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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