Ligand |
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| Ligand Name: (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide | ||
| HET ID: 0WM | PubChem: 10184653 | |
| DrugBank: DB08916 | ChEMBL: CHEMBL1173655 | |
| Canonical SMILES: CN(C/C=C/C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1COCC1)Nc1ccc(c(c1)Cl)F)C | ||
| Standard InChI: InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 | ||
| Molecular Formula: C24H25ClFN5O3 | Mol. Weight: 485.93842 | Heavy Atoms: 34 |
| Charge: 0 | Is Chiral: True | logP: 4.5359 |
| HBD: 2 | HBA: 7 | TPSA: 88.61 |
| #Bonds: 38 | #Rotatable Bonds: 9 | Shape Complexity: 0.29166666 |
| Stereocomplexity: 0.041666668 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| BindingDB | Kd : 0.14000000059604645 nM, Kd : 0.23000000417232513 nM, IC50 : 0.9700000286102295 nM, Kd : 0.10999999940395355 nM, Kd : 0.6100000143051147 nM, Kd : 1.100000023841858 nM, Kd : 0.25 nM, Kd : 0.1899999976158142 nM, Kd : 0.10000000149011612 nM, Kd : 0.20000000298023224 nM, Kd : 1 nM, IC50 : 0.5699999928474426 nM, IC50 : 3.799999952316284 nM, IC50 : 11 nM, IC50 : 12 nM, IC50 : 0.9700000286102295 nM, IC50 : 0.1899999976158142 nM, IC50 : 0.9599999785423279 nM, IC50 : 0.4000000059604645 nM, IC50 : 23 nM, IC50 : 1 nM, IC50 : 0.5 nM, IC50 : 47 nM, IC50 : 1.600000023841858 nM, IC50 : 10 nM, IC50 : 5 nM |