Ligand |
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| Ligand Name: 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide | ||
| HET ID: 6XS | PubChem: 72200999 | |
| DrugBank: - | ChEMBL: CHEMBL3091502 | |
| Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cc(F)cc(c1Cl)N1CCCCC1=O)CNC(=O)c1ccc(s1)Cl | ||
| Standard InChI: InChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/t16-/m0/s1 | ||
| Molecular Formula: C24H28Cl2FN5O5S2 | Mol. Weight: 620.544 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: True | logP: 4.3652 |
| HBD: 2 | HBA: 11 | TPSA: 155.75 |
| #Bonds: 43 | #Rotatable Bonds: 10 | Shape Complexity: 0.45833334 |
| Stereocomplexity: 0.041666668 | Ligand Type: Small Molecule | |
Binding Affinity |
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