Ligand |
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| Ligand Name: ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide | ||
| HET ID: 5QH | PubChem: 76903444 | |
| DrugBank: - | ChEMBL: CHEMBL3963350 | |
| Canonical SMILES: O[C@H](CN1CCc2c(C1)cccc2)CNC(=O)c1cccc(c1)c1ccccn1 | ||
| Standard InChI: InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1 | ||
| Molecular Formula: C24H25N3O2 | Mol. Weight: 387.4742 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: True | logP: 3.2264 |
| HBD: 2 | HBA: 5 | TPSA: 65.46 |
| #Bonds: 33 | #Rotatable Bonds: 7 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.041666668 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 100 nM |