Ligand |
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| Ligand Name: 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide | ||
| HET ID: DI1 | PubChem: 72836888 | |
| DrugBank: - | ChEMBL: CHEMBL3421914 | |
| Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C | ||
| Standard InChI: InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38) | ||
| Molecular Formula: C30H31F3N4O3 | Mol. Weight: 552.58734 | Heavy Atoms: 40 |
| Charge: 0 | Is Chiral: False | logP: 5.7773 |
| HBD: 2 | HBA: 7 | TPSA: 73.91 |
| #Bonds: 44 | #Rotatable Bonds: 9 | Shape Complexity: 0.33333334 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 105 nM, IC50 : 86 nM, EC50 : 86 nM |
| Binding MOAD | IC50 : 105 nM |