Ligand |
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| Ligand Name: GYMNODIMINE A | ||
| HET ID: GYN | PubChem: 44631817 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@H]1CC[C@@H]2O[C@H]([C@@H](C2)C)/C(=C/CCC2=NCCC[C@@]32[C@@H](/C=C/1C)C(=C(CC3)[C@@H]1C[C@@H](C(=O)O1)C)C)/C | ||
| Standard InChI: InChI=1S/C32H47NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17,21-22,24,26-28,30,34H,6-7,9-16,18H2,1-5H3/b19-8+,20-17+/t21-,22+,24+,26+,27+,28+,30+,32+/m1/s1 | ||
| Molecular Formula: C32H47NO4 | Mol. Weight: 509.71988 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 5.9424 |
| HBD: 1 | HBA: 5 | TPSA: 68.12 |
| #Bonds: 48 | #Rotatable Bonds: 1 | Shape Complexity: 0.75 |
| Stereocomplexity: 0.25 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 0.004699999932199717 nM |
| Binding MOAD | Kd : 0.004699999932199717 nM |