Ligand |
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| Ligand Name: N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide | ||
| HET ID: A4R | PubChem: 122668190 | |
| DrugBank: - | ChEMBL: CHEMBL4238063 | |
| Canonical SMILES: O=C(C1CCCC1)N[C@H](c1cccs1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C | ||
| Standard InChI: InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1 | ||
| Molecular Formula: C26H39N5OS | Mol. Weight: 469.68576 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 5.7059 |
| HBD: 1 | HBA: 7 | TPSA: 91.29 |
| #Bonds: 41 | #Rotatable Bonds: 9 | Shape Complexity: 0.7307692 |
| Stereocomplexity: 0.15384616 | Ligand Type: Small Molecule | |
Binding Affinity |
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