Ligand |
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| Ligand Name: 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide | ||
| HET ID: 7R9 | PubChem: 72206621 | |
| DrugBank: - | ChEMBL: CHEMBL3091501 | |
| Canonical SMILES: FC(Oc1c(cccc1S(=O)(=O)N[C@H](C(=O)N1CC[C@@H](C1)N(C)C)CNC(=O)c1ccc(s1)Cl)N1CCCCC1=O)F | ||
| Standard InChI: InChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1 | ||
| Molecular Formula: C26H32ClF2N5O6S2 | Mol. Weight: 648.14197 | Heavy Atoms: 42 |
| Charge: 0 | Is Chiral: True | logP: 4.6247 |
| HBD: 2 | HBA: 12 | TPSA: 164.98 |
| #Bonds: 47 | #Rotatable Bonds: 13 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 7 nM |