Ligand |
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| Ligand Name: 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE | ||
| HET ID: 439 | PubChem: 50919255 | |
| DrugBank: - | ChEMBL: CHEMBL1614790 | |
| Canonical SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)c1ccc2c(c1)CC[C@H]2N(C)C | ||
| Standard InChI: InChI=1S/C25H26ClN3O3S/c1-28(2)24-10-5-18-14-20(7-9-22(18)24)29-12-11-23(25(29)30)27-33(31,32)21-8-4-16-13-19(26)6-3-17(16)15-21/h3-4,6-9,13-15,23-24,27H,5,10-12H2,1-2H3/t23-,24+/m0/s1 | ||
| Molecular Formula: C25H26ClN3O3S | Mol. Weight: 484.01025 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 5.6626 |
| HBD: 1 | HBA: 6 | TPSA: 78.1 |
| #Bonds: 39 | #Rotatable Bonds: 5 | Shape Complexity: 0.32 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 9 nM |
| BindingDB | Ki : 9 nM, Ki : 3 nM |
| Binding MOAD | Ki : 9 nM |