Ligand |
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| Ligand Name: 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHENYL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE | ||
| HET ID: 931 | PubChem: 50919256 | |
| DrugBank: - | ChEMBL: CHEMBL1614819 | |
| Canonical SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc(cc1F)[C@H]1CCCN1 | ||
| Standard InChI: InChI=1S/C24H23ClFN3O3S/c25-18-6-3-16-13-19(7-4-15(16)12-18)33(31,32)28-22-9-11-29(24(22)30)23-8-5-17(14-20(23)26)21-2-1-10-27-21/h3-8,12-14,21-22,27-28H,1-2,9-11H2/t21-,22+/m1/s1 | ||
| Molecular Formula: C24H23ClFN3O3S | Mol. Weight: 487.97412 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 6.0061 |
| HBD: 2 | HBA: 6 | TPSA: 86.89 |
| #Bonds: 39 | #Rotatable Bonds: 5 | Shape Complexity: 0.29166666 |
| Stereocomplexity: 0.083333336 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 2 nM |
| BindingDB | Ki : 2 nM |
| Binding MOAD | Ki : 2 nM |