Ligand |
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| Ligand Name: 2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | ||
| HET ID: QA4 | PubChem: 121256435 | |
| DrugBank: - | ChEMBL: CHEMBL3769897 | |
| Canonical SMILES: O=C(Nc1nnc(s1)OC1CCN(CC1)c1nnc(s1)NC(=O)CC1CC1)CC1CC1 | ||
| Standard InChI: InChI=1S/C19H25N7O3S2/c27-14(9-11-1-2-11)20-16-22-24-18(30-16)26-7-5-13(6-8-26)29-19-25-23-17(31-19)21-15(28)10-12-3-4-12/h11-13H,1-10H2,(H,20,22,27)(H,21,23,28) | ||
| Molecular Formula: C19H25N7O3S2 | Mol. Weight: 463.5769 | Heavy Atoms: 31 |
| Charge: 0 | Is Chiral: False | logP: 3.1256 |
| HBD: 2 | HBA: 12 | TPSA: 178.71 |
| #Bonds: 35 | #Rotatable Bonds: 11 | Shape Complexity: 0.68421054 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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