Ligand |
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| Ligand Name: N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | ||
| HET ID: Q94 | PubChem: 121256446 | |
| DrugBank: - | ChEMBL: CHEMBL3769558 | |
| 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-/m1/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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