Ligand |
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| Ligand Name: 2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | ||
| HET ID: U27 | PubChem: 121256367 | |
| DrugBank: - | ChEMBL: CHEMBL3769701 | |
| Canonical SMILES: O=C(Nc1nnc(s1)O[C@@H]1CCN(C1)c1nnc(s1)NC(=O)Cc1ccccc1)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1 | ||
| Molecular Formula: C24H23N7O3S2 | Mol. Weight: 521.6145 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 3.6207 |
| HBD: 2 | HBA: 12 | TPSA: 178.71 |
| #Bonds: 41 | #Rotatable Bonds: 11 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.041666668 | Ligand Type: Small Molecule | |
Binding Affinity |
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