Ligand |
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| Ligand Name: 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one | ||
| HET ID: A0L | PubChem: 138911343 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCCCc1nc(C)c(c(=O)n1Cc1ccc(cc1)c1ccccc1c1noc(=O)[nH]1)Cc1onc(n1)C(C)(C)C | ||
| Standard InChI: InChI=1S/C31H34N6O4/c1-6-7-12-25-32-19(2)24(17-26-33-29(36-40-26)31(3,4)5)28(38)37(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-34-30(39)41-35-27/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,34,35,39) | ||
| Molecular Formula: C31H34N6O4 | Mol. Weight: 554.63947 | Heavy Atoms: 41 |
| Charge: 0 | Is Chiral: False | logP: 5.2242 |
| HBD: 1 | HBA: 9 | TPSA: 132.7 |
| #Bonds: 46 | #Rotatable Bonds: 10 | Shape Complexity: 0.3548387 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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