Ligand |
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| Ligand Name: 3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one | ||
| HET ID: CQ5 | PubChem: 132990905 | |
| DrugBank: - | ChEMBL: CHEMBL4294359 | |
| Canonical SMILES: C[C@@H](c1ccccc1)CC(=O)N1CCC(CC1)(O)Cn1cnc(cc1=O)NCCN1CCCC1 | ||
| Standard InChI: InChI=1S/C26H37N5O3/c1-21(22-7-3-2-4-8-22)17-24(32)30-14-9-26(34,10-15-30)19-31-20-28-23(18-25(31)33)27-11-16-29-12-5-6-13-29/h2-4,7-8,18,20-21,27,34H,5-6,9-17,19H2,1H3/t21-/m1/s1 | ||
| Molecular Formula: C26H37N5O3 | Mol. Weight: 467.60367 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 2.2471 |
| HBD: 2 | HBA: 8 | TPSA: 90.7 |
| #Bonds: 38 | #Rotatable Bonds: 10 | Shape Complexity: 0.5769231 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 87 nM |