Ligand |
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| Ligand Name: 4,4-difluoro-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-3-yl)propyl]cyclohexane-1-carboxamide | ||
| HET ID: A4X | PubChem: 91820689 | |
| DrugBank: - | ChEMBL: CHEMBL4249798 | |
| Canonical SMILES: O=C(C1CCC(CC1)(F)F)N[C@H](c1ccsc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C | ||
| Standard InChI: InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1 | ||
| Molecular Formula: C27H39F2N5OS | Mol. Weight: 519.69324 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: True | logP: 6.3412 |
| HBD: 1 | HBA: 7 | TPSA: 91.29 |
| #Bonds: 44 | #Rotatable Bonds: 9 | Shape Complexity: 0.7407407 |
| Stereocomplexity: 0.14814815 | Ligand Type: Small Molecule | |
Binding Affinity |
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