Ligand |
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| Ligand Name: N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide | ||
| HET ID: 2PX | PubChem: 73167574 | |
| DrugBank: - | ChEMBL: CHEMBL4166974 | |
| Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN1CCC(CC1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N | ||
| Standard InChI: InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1 | ||
| Molecular Formula: C26H31N5O | Mol. Weight: 429.55725 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: True | logP: 4.6373 |
| HBD: 4 | HBA: 4 | TPSA: 89.94 |
| #Bonds: 39 | #Rotatable Bonds: 7 | Shape Complexity: 0.34615386 |
| Stereocomplexity: 0.03846154 | Ligand Type: Small Molecule | |
Binding Affinity |
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