Ligand |
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| Ligand Name: 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide | ||
| HET ID: JNJ | PubChem: 16720561 | |
| DrugBank: - | ChEMBL: CHEMBL398870 | |
| Canonical SMILES: CN(Cc1nccn1c1ccc(c(c1)F)c1ccc2c(c1F)n(nc2C(=O)N)c1ccc2c(c1)c(N)no2)C | ||
| Standard InChI: InChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38) | ||
| Molecular Formula: C27H22F2N8O2 | Mol. Weight: 528.51276 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: False | logP: 5.3218 |
| HBD: 2 | HBA: 10 | TPSA: 134.02 |
| #Bonds: 44 | #Rotatable Bonds: 6 | Shape Complexity: 0.11111111 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 15.899999618530273 nM |
| BindingDB | Ki : 15.899999618530273 nM |
| Binding MOAD | Ki : 15.899999618530273 nM |