Ligand |
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| Ligand Name: (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE | ||
| HET ID: 237 | PubChem: 16741235 | |
| DrugBank: - | ChEMBL: CHEMBL1229814 | |
| Canonical SMILES: CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)c1ccccc1S(=O)(=O)C | ||
| Standard InChI: InChI=1S/C26H25ClFN3O5S/c1-36-19-14-23(31(15-19)26(33)29-18-10-8-17(27)9-11-18)25(32)30-22-12-7-16(13-21(22)28)20-5-3-4-6-24(20)37(2,34)35/h3-13,19,23H,14-15H2,1-2H3,(H,29,33)(H,30,32)/t19-,23-/m1/s1 | ||
| Molecular Formula: C26H25ClFN3O5S | Mol. Weight: 546.0102 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 5.9742 |
| HBD: 2 | HBA: 8 | TPSA: 113.19 |
| #Bonds: 42 | #Rotatable Bonds: 9 | Shape Complexity: 0.23076923 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 0.1599999964237213 nM, IC50 : 1.7000000476837158 nM |
| Binding MOAD | IC50 : 0.1599999964237213 nM |