Ligand |
||
 | ||
| Ligand Name: 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide | ||
| HET ID: 6TL | PubChem: 122705799 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(c1cncc(c1)c1ccccc1N1CCN(CC1)CCc1c[nH]c2c1cccc2)NCCCN1CCCC1 | ||
| Standard InChI: InChI=1S/C33H40N6O/c40-33(35-13-7-16-37-14-5-6-15-37)28-22-27(23-34-24-28)30-9-2-4-11-32(30)39-20-18-38(19-21-39)17-12-26-25-36-31-10-3-1-8-29(26)31/h1-4,8-11,22-25,36H,5-7,12-21H2,(H,35,40) | ||
| Molecular Formula: C33H40N6O | Mol. Weight: 536.7103 | Heavy Atoms: 40 |
| Charge: 0 | Is Chiral: False | logP: 5.142 |
| HBD: 2 | HBA: 6 | TPSA: 67.5 |
| #Bonds: 46 | #Rotatable Bonds: 11 | Shape Complexity: 0.3939394 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |