Ligand |
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| Ligand Name: 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine | ||
| HET ID: Q3A | PubChem: 146681125 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: Cc1ccc(c(n1)C)c1cnc(n2c1c(nc2)S(=O)(=O)C)NCc1c(F)ccc2c1CCO2 | ||
| Standard InChI: InChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26) | ||
| Molecular Formula: C23H22FN5O3S | Mol. Weight: 467.51587 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: False | logP: 4.6515 |
| HBD: 1 | HBA: 8 | TPSA: 106.86 |
| #Bonds: 37 | #Rotatable Bonds: 5 | Shape Complexity: 0.26086956 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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