Ligand |
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| Ligand Name: (2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol | ||
| HET ID: 5QJ | PubChem: 90335209 | |
| DrugBank: - | ChEMBL: CHEMBL3891092 | |
| Canonical SMILES: O[C@H](CN1CCc2c(C1)cccc2)CNc1nccc(c1)c1ccc2c(c1)n(C)cn2 | ||
| Standard InChI: InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1 | ||
| Molecular Formula: C25H27N5O | Mol. Weight: 413.51477 | Heavy Atoms: 31 |
| Charge: 0 | Is Chiral: True | logP: 3.4773 |
| HBD: 2 | HBA: 6 | TPSA: 66.21 |
| #Bonds: 36 | #Rotatable Bonds: 6 | Shape Complexity: 0.28 |
| Stereocomplexity: 0.04 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 33 nM |