Ligand |
||
 | ||
| Ligand Name: (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE | ||
| HET ID: 898 | PubChem: 11454249 | |
| DrugBank: - | ChEMBL: CHEMBL595477 | |
| Canonical SMILES: CN([C@H](c1ccc(c(c1)F)N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C)C | ||
| Standard InChI: InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17-/m0/s1 | ||
| Molecular Formula: C20H23ClFN3O3S2 | Mol. Weight: 471.99634 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: True | logP: 5.3955 |
| HBD: 1 | HBA: 7 | TPSA: 106.34 |
| #Bonds: 34 | #Rotatable Bonds: 7 | Shape Complexity: 0.35 |
| Stereocomplexity: 0.1 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1 nM |
| BindingDB | Ki : 1 nM, Ki : 0.800000011920929 nM |
| Binding MOAD | Ki : 1 nM |