Ligand |
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| Ligand Name: [3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine | ||
| HET ID: JC5 | PubChem: 138455182 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: NCc1cc(OCCCN2Cc3c(C2)cccc3)c(c(c1)CN)OC | ||
| Standard InChI: InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3 | ||
| Molecular Formula: C20H27N3O2 | Mol. Weight: 341.44727 | Heavy Atoms: 25 |
| Charge: 0 | Is Chiral: False | logP: 3.7358 |
| HBD: 2 | HBA: 5 | TPSA: 73.74 |
| #Bonds: 27 | #Rotatable Bonds: 8 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 77 nM |