Ligand |
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| Ligand Name: 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO- 1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-PYRROLIDIN-3-YL)-AMIDE | ||
| HET ID: LZG | PubChem: 42628063 | |
| DrugBank: DB08143 | ChEMBL: CHEMBL550453 | |
| Canonical SMILES: O=C(Nc1ccc(cc1F)n1ccccc1=O)CN1C[C@@H]([C@H](C1)F)NC(=O)c1ccc(s1)Cl | ||
| Standard InChI: InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1 | ||
| Molecular Formula: C22H19ClF2N4O3S | Mol. Weight: 492.92606 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 3.4841 |
| HBD: 2 | HBA: 8 | TPSA: 111.68 |
| #Bonds: 38 | #Rotatable Bonds: 8 | Shape Complexity: 0.22727273 |
| Stereocomplexity: 0.09090909 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 31 nM |
| BindingDB | Ki : 31 nM |