Ligand |
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| Ligand Name: 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE | ||
| HET ID: ME1 | PubChem: 10250490 | |
| DrugBank: DB08173 | ChEMBL: CHEMBL232566 | |
| Canonical SMILES: Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O | ||
| Standard InChI: InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26) | ||
| Molecular Formula: C19H16ClN3O3S | Mol. Weight: 401.86664 | Heavy Atoms: 27 |
| Charge: 0 | Is Chiral: False | logP: 3.494 |
| HBD: 2 | HBA: 7 | TPSA: 108.44 |
| #Bonds: 29 | #Rotatable Bonds: 8 | Shape Complexity: 0.10526316 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 1.5 nM |
| BindingDB | Ki : 1.5 nM |
| Binding MOAD | Ki : 1.5 nM |