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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