Ligand |
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| Ligand Name: STIGMATELLIN | ||
| HET ID: SIG | PubChem: 5289372 | |
| DrugBank: - | ChEMBL: CHEMBL1235945 | |
| Canonical SMILES: C/C=C(/C=C/C=C/[C@@H]([C@@H]([C@@H]([C@@H](CCc1oc2c(O)c(OC)cc(c2c(=O)c1C)OC)C)C)C)C)C | ||
| Standard InChI: InChI=1S/C30H42O5/c1-10-18(2)13-11-12-14-19(3)21(5)22(6)20(4)15-16-24-23(7)28(31)27-25(33-8)17-26(34-9)29(32)30(27)35-24/h10-14,17,19-22,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,20+,21-,22+/m0/s1 | ||
| Molecular Formula: C30H42O5 | Mol. Weight: 482.6515 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 7.3798 |
| HBD: 1 | HBA: 5 | TPSA: 68.9 |
| #Bonds: 40 | #Rotatable Bonds: 11 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.13333334 | Ligand Type: Small Molecule | |
Binding Affinity |
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