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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 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Epidermal growth factor receptor | P00533 (EGFR_HUMAN) | Homo sapiens | 4G5J | Kd : 0.14 nM, Kd : 0.23 nM, IC50 : 0.97 nM, Kd : 0.11 nM, Kd : 0.61 nM, Kd : 1.1 nM, Kd : 0.25 nM, Kd : 0.19 nM, Kd : 0.1 nM, Kd : 0.2 nM, Kd : 1.0 nM, IC50 : 0.57 nM, IC50 : 3.8 nM, IC50 : 11.0 nM, IC50 : 12.0 nM, IC50 : 0.97 nM, IC50 : 0.19 nM, IC50 : 0.96 nM, IC50 : 0.4 nM, IC50 : 23.0 nM, IC50 : 1.0 nM, IC50 : 0.5 nM, IC50 : 47.0 nM, IC50 : 1.6 nM, IC50 : 10.0 nM, IC50 : 5.0 nM | BindingDB | SHOW |