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
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