Ligand |
||
 | ||
| Ligand Name: 4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide | ||
| HET ID: 48U | PubChem: 46226324 | |
| DrugBank: - | ChEMBL: CHEMBL607085 | |
| Canonical SMILES: O=C1[C@H](CCN1c1ccc(cc1F)C(=O)N(C)C)NS(=O)(=O)/C=C/c1ccc(s1)Cl | ||
| Standard InChI: InChI=1S/C19H19ClFN3O4S2/c1-23(2)18(25)12-3-5-16(14(21)11-12)24-9-7-15(19(24)26)22-30(27,28)10-8-13-4-6-17(20)29-13/h3-6,8,10-11,15,22H,7,9H2,1-2H3/b10-8+/t15-/m0/s1 | ||
| Molecular Formula: C19H19ClFN3O4S2 | Mol. Weight: 471.95328 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: True | logP: 4.4747 |
| HBD: 1 | HBA: 8 | TPSA: 123.41 |
| #Bonds: 33 | #Rotatable Bonds: 7 | Shape Complexity: 0.2631579 |
| Stereocomplexity: 0.05263158 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | Ki : 1.5 nM, Ki : 4.829999923706055 nM |