Ligand |
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| Ligand Name: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide | ||
| HET ID: 7XG | PubChem: 124220775 | |
| DrugBank: - | ChEMBL: CHEMBL4068192 | |
| Canonical SMILES: NC(=O)Cn1ncc(c1)c1ccc(cc1)[C@H]1CN(C[C@@H]1N(C)C)Cc1c(C)cccc1F | ||
| Standard InChI: InChI=1S/C25H30FN5O/c1-17-5-4-6-23(26)21(17)13-30-14-22(24(15-30)29(2)3)19-9-7-18(8-10-19)20-11-28-31(12-20)16-25(27)32/h4-12,22,24H,13-16H2,1-3H3,(H2,27,32)/t22-,24+/m1/s1 | ||
| Molecular Formula: C25H30FN5O | Mol. Weight: 435.53702 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: True | logP: 3.6507 |
| HBD: 1 | HBA: 6 | TPSA: 67.39 |
| #Bonds: 37 | #Rotatable Bonds: 7 | Shape Complexity: 0.36 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Ki : 2.5999999046325684 nM |