Ligand |
||
 | ||
| Ligand Name: (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide | ||
| HET ID: V1S | PubChem: 153835403 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCC(CCCCC[C@@H](c1nc([nH]c1C#N)c1ccc(cc1)F)NC(=O)[C@H]1CC21CCN(CC2)C)(O)O | ||
| Standard InChI: InChI=1S/C28H38FN5O3/c1-3-28(36,37)12-6-4-5-7-22(32-26(35)21-17-27(21)13-15-34(2)16-14-27)24-23(18-30)31-25(33-24)19-8-10-20(29)11-9-19/h8-11,21-22,36-37H,3-7,12-17H2,1-2H3,(H,31,33)(H,32,35)/t21-,22+/m1/s1 | ||
| Molecular Formula: C28H38FN5O3 | Mol. Weight: 511.6314 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 4.34688 |
| HBD: 4 | HBA: 7 | TPSA: 125.27 |
| #Bonds: 43 | #Rotatable Bonds: 12 | Shape Complexity: 0.6296296 |
| Stereocomplexity: 0.071428575 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |