Ligand |
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| Ligand Name: (6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol | ||
| HET ID: 8D0 | PubChem: 129012143 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: NCCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](CO)CC1)(C)C)(C)C | ||
| Standard InChI: InChI=1S/C25H41NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-13,16,26H2,1-4H3/t17-,19-,20-/m1/s1 | ||
| Molecular Formula: C25H41NO3 | Mol. Weight: 403.59793 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 5.9425 |
| HBD: 3 | HBA: 4 | TPSA: 75.71 |
| #Bonds: 34 | #Rotatable Bonds: 8 | Shape Complexity: 0.76 |
| Stereocomplexity: 0.12 | Ligand Type: Small Molecule | |
Binding Affinity |
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