Ligand |
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| Ligand Name: METHYLLYCACONITINE | ||
| HET ID: MLK | PubChem: 5288811 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C | ||
| Standard InChI: InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1 | ||
| Molecular Formula: C37H50N2O10 | Mol. Weight: 682.8003 | Heavy Atoms: 49 |
| Charge: 0 | Is Chiral: True | logP: 2.038 |
| HBD: 2 | HBA: 12 | TPSA: 144.3 |
| #Bonds: 66 | #Rotatable Bonds: 10 | Shape Complexity: 0.7567568 |
| Stereocomplexity: 0.3783784 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 41 nM |