Ligand |
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| Ligand Name: 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide | ||
| HET ID: 0LI | PubChem: 24826799 | |
| DrugBank: DB08901 | ChEMBL: CHEMBL1171837 | |
| Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C | ||
| Standard InChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) | ||
| Molecular Formula: C29H27F3N6O | Mol. Weight: 532.5595 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: False | logP: 4.4048 |
| HBD: 1 | HBA: 7 | TPSA: 65.77 |
| #Bonds: 43 | #Rotatable Bonds: 6 | Shape Complexity: 0.2962963 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 66.9000015258789 nM |