Ligand |
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| Ligand Name: 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE | ||
| HET ID: IK8 | PubChem: 204102 | |
| DrugBank: - | ChEMBL: CHEMBL206335 | |
| Canonical SMILES: CN(Cc1nccn1c1ccc(c(c1)F)NC(=O)c1cc(nn1c1ccc2c(c1)c(N)no2)C(F)(F)F)C | ||
| Standard InChI: InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37) | ||
| Molecular Formula: C24H20F4N8O2 | Mol. Weight: 528.4616 | Heavy Atoms: 38 |
| Charge: 0 | Is Chiral: False | logP: 4.9074 |
| HBD: 2 | HBA: 10 | TPSA: 120.03 |
| #Bonds: 42 | #Rotatable Bonds: 8 | Shape Complexity: 0.16666667 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 0.1899999976158142 nM |
| BindingDB | Ki : 0.1899999976158142 nM, Ki : 1.600000023841858 nM |
| Binding MOAD | Ki : 0.1899999976158142 nM |