Ligand |
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| Ligand Name: 3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol | ||
| HET ID: BM4 | PubChem: 49866713 | |
| DrugBank: - | ChEMBL: CHEMBL1231392 | |
| Canonical SMILES: CCC1(CCCCN(C1)CCCCCCCCCN2CCCCC(C2)(CC)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O | ||
| Standard InChI: InChI=1S/C37H58N2O2/c1-3-36(32-18-16-20-34(40)28-32)22-10-14-26-38(30-36)24-12-8-6-5-7-9-13-25-39-27-15-11-23-37(4-2,31-39)33-19-17-21-35(41)29-33/h16-21,28-29,40-41H,3-15,22-27,30-31H2,1-2H3 | ||
| Molecular Formula: C37H58N2O2 | Mol. Weight: 562.8686 | Heavy Atoms: 41 |
| Charge: 0 | Is Chiral: True | logP: 8.6719 |
| HBD: 2 | HBA: 4 | TPSA: 46.94 |
| #Bonds: 44 | #Rotatable Bonds: 14 | Shape Complexity: 0.6756757 |
| Stereocomplexity: 0.054054055 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 3.9000000953674316 nM |