Ligand |
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| Ligand Name: 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE | ||
| HET ID: XLC | PubChem: 447193 | |
| DrugBank: - | ChEMBL: CHEMBL227121 | |
| Canonical SMILES: CN1CCN(CC1)Cc1csc(c1Cl)C(=O)Nc1ccc(cc1C(=O)Nc1ccc(cc1)Cl)Cl | ||
| Standard InChI: InChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)13-15-14-34-22(21(15)27)24(33)29-20-7-4-17(26)12-19(20)23(32)28-18-5-2-16(25)3-6-18/h2-7,12,14H,8-11,13H2,1H3,(H,28,32)(H,29,33) | ||
| Molecular Formula: C24H23Cl3N4O2S | Mol. Weight: 537.88904 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: False | logP: 5.9821 |
| HBD: 2 | HBA: 7 | TPSA: 92.92 |
| #Bonds: 37 | #Rotatable Bonds: 8 | Shape Complexity: 0.25 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 1 nM |
| BindingDB | Ki : 0.7599999904632568 nM, Ki : 1 nM |
| Binding MOAD | Ki : 1 nM |