Ligand |
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| Ligand Name: 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHENE-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLCARBAMOYL)-6-METHOXY-PHENYL]-AMIDE | ||
| HET ID: 993 | PubChem: 18376720 | |
| DrugBank: - | ChEMBL: CHEMBL427421 | |
| Canonical SMILES: COc1cc(Cl)cc(c1NC(=O)c1scc(c1Cl)Cn1ccnc1NC)C(=O)Nc1ccc(cn1)Cl | ||
| Standard InChI: InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33) | ||
| Molecular Formula: C23H19Cl3N6O3S | Mol. Weight: 565.8594 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: False | logP: 6.122 |
| HBD: 3 | HBA: 10 | TPSA: 138.41 |
| #Bonds: 39 | #Rotatable Bonds: 10 | Shape Complexity: 0.13043478 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Ki : 0 nM, Ki : 0.05999999865889549 nM |
| Binding MOAD | Ki : 0.004999999888241291 nM |