Ligand |
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| Ligand Name: N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide | ||
| HET ID: EAV | PubChem: 134821716 | |
| DrugBank: - | ChEMBL: CHEMBL4175584 | |
| Canonical SMILES: Cc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)NC1CCN(CC1)Cc1c[nH]c2c1cc(Cl)cc2)N | ||
| Standard InChI: InChI=1S/C26H30ClN5O/c1-16-2-4-21-17(13-30-25(21)10-16)11-23(28)26(33)31-20-6-8-32(9-7-20)15-18-14-29-24-5-3-19(27)12-22(18)24/h2-5,10,12-14,20,23,29-30H,6-9,11,15,28H2,1H3,(H,31,33)/t23-/m0/s1 | ||
| Molecular Formula: C26H30ClN5O | Mol. Weight: 464.0023 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 5.2907 |
| HBD: 4 | HBA: 4 | TPSA: 89.94 |
| #Bonds: 40 | #Rotatable Bonds: 7 | Shape Complexity: 0.34615386 |
| Stereocomplexity: 0.03846154 | Ligand Type: Small Molecule | |
Binding Affinity |
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