Ligand |
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| Ligand Name: 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE | ||
| HET ID: XLD | PubChem: 3400921 | |
| DrugBank: - | ChEMBL: CHEMBL173994 | |
| Canonical SMILES: COc1cc(Cl)cc(c1NC(=O)c1scc(c1Cl)CN(C1=NCCO1)C)C(=O)Nc1ccc(cn1)Cl | ||
| Standard InChI: InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32) | ||
| Molecular Formula: C23H20Cl3N5O4S | Mol. Weight: 568.86 | Heavy Atoms: 36 |
| Charge: 0 | Is Chiral: False | logP: 5.0161 |
| HBD: 2 | HBA: 10 | TPSA: 133.39 |
| #Bonds: 39 | #Rotatable Bonds: 10 | Shape Complexity: 0.2173913 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.007000000216066837 nM |
| BindingDB | Ki : 0.009999999776482582 nM, Ki : 0.28999999165534973 nM |
| Binding MOAD | Ki : 0.007000000216066837 nM |