Ligand |
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| Ligand Name: 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-yl]thiophene-2-carboxamide | ||
| HET ID: LZF | PubChem: 11979007 | |
| DrugBank: - | ChEMBL: CHEMBL551393 | |
| Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(s1)Cl)CC(=O)Nc1ccc(cc1F)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C23H22ClFN4O4S/c1-33-18-12-28(11-17(18)27-23(32)19-7-8-20(24)34-19)13-21(30)26-16-6-5-14(10-15(16)25)29-9-3-2-4-22(29)31/h2-10,17-18H,11-13H2,1H3,(H,26,30)(H,27,32)/t17-,18-/m0/s1 | ||
| Molecular Formula: C23H22ClFN4O4S | Mol. Weight: 504.96158 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 3.161 |
| HBD: 2 | HBA: 9 | TPSA: 120.91 |
| #Bonds: 39 | #Rotatable Bonds: 9 | Shape Complexity: 0.26086956 |
| Stereocomplexity: 0.08695652 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 3 nM |
| BindingDB | Ki : 3 nM, Ki : 3000 nM |