Ligand |
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| Ligand Name: N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine | ||
| HET ID: H6M | PubChem: 138753233 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OCC(=O)N1CCCN(CC1)c1cc(NCCC(=O)O)nc(n1)c1ccccn1 | ||
| Standard InChI: InChI=1S/C19H24N6O4/c26-13-17(27)25-9-3-8-24(10-11-25)16-12-15(21-7-5-18(28)29)22-19(23-16)14-4-1-2-6-20-14/h1-2,4,6,12,26H,3,5,7-11,13H2,(H,28,29)(H,21,22,23) | ||
| Molecular Formula: C19H24N6O4 | Mol. Weight: 400.43167 | Heavy Atoms: 29 |
| Charge: 0 | Is Chiral: False | logP: 0.5321 |
| HBD: 3 | HBA: 10 | TPSA: 131.78 |
| #Bonds: 31 | #Rotatable Bonds: 8 | Shape Complexity: 0.42105263 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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