Ligand |
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| Ligand Name: 7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5,8-dimethylnaphthalene-2-carbonitrile | ||
| HET ID: UNS | PubChem: 129908019 | |
| DrugBank: - | ChEMBL: CHEMBL3955409 | |
| Canonical SMILES: N#Cc1ccc2c(c1)c(C)c(cc2C)Oc1ccc(cc1OCCn1ccc(=O)[nH]c1=O)F | ||
| Standard InChI: InChI=1S/C25H20FN3O4/c1-15-11-22(16(2)20-12-17(14-27)3-5-19(15)20)33-21-6-4-18(26)13-23(21)32-10-9-29-8-7-24(30)28-25(29)31/h3-8,11-13H,9-10H2,1-2H3,(H,28,30,31) | ||
| Molecular Formula: C25H20FN3O4 | Mol. Weight: 445.4424 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: False | logP: 4.18868 |
| HBD: 1 | HBA: 6 | TPSA: 97.11 |
| #Bonds: 37 | #Rotatable Bonds: 6 | Shape Complexity: 0.16666667 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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