Ligand |
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| Ligand Name: 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2-carboxamide | ||
| HET ID: H22 | PubChem: 42628060 | |
| DrugBank: DB07872 | ChEMBL: CHEMBL557915 | |
| Canonical SMILES: O=C(Nc1ccc(cc1F)n1ccccc1=O)CN1CC[C@H](C1)NC(=O)c1ccc(s1)Cl | ||
| Standard InChI: InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1 | ||
| Molecular Formula: C22H20ClFN4O3S | Mol. Weight: 474.9356 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: True | logP: 3.5361 |
| HBD: 2 | HBA: 8 | TPSA: 111.68 |
| #Bonds: 36 | #Rotatable Bonds: 8 | Shape Complexity: 0.22727273 |
| Stereocomplexity: 0.045454547 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 8 nM |
| BindingDB | Ki : 8 nM |