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]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide | ||
| HET ID: MRV | PubChem: 3002977 | |
| DrugBank: DB04835 | ChEMBL: CHEMBL1201187 | |
| Canonical SMILES: O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C | ||
| Standard InChI: InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 | ||
| Molecular Formula: C29H41F2N5O | Mol. Weight: 513.6655 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 6.2797 |
| HBD: 1 | HBA: 6 | TPSA: 63.05 |
| #Bonds: 45 | #Rotatable Bonds: 9 | Shape Complexity: 0.6896552 |
| Stereocomplexity: 0.13793103 | Ligand Type: Small Molecule | |
Binding Affinity |
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