Ligand |
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| Ligand Name: N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide | ||
| HET ID: 3XV | PubChem: 90241673 | |
| DrugBank: - | ChEMBL: CHEMBL4060831 | |
| Canonical SMILES: O[C@H](CN1CCc2c(C1)cccc2)CNC(=O)c1ncnc(c1)NC1COC1 | ||
| Standard InChI: InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1 | ||
| Molecular Formula: C20H25N5O3 | Mol. Weight: 383.4442 | Heavy Atoms: 28 |
| Charge: 0 | Is Chiral: True | logP: 0.8381 |
| HBD: 3 | HBA: 8 | TPSA: 99.61 |
| #Bonds: 32 | #Rotatable Bonds: 8 | Shape Complexity: 0.45 |
| Stereocomplexity: 0.05 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 100 nM, IC50 : 22 nM |
| Binding MOAD | Kd : 1 nM |