Covpdb









Ligand
Ligand Name:   N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]prop-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB394 PubChem:   118073677
Synonym(s):  
  •   chembl3608429
  • schembl16714638
  • bdbm50112173
  • n-((3r,4r)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1h -pyrazol-4-yl)amino)-9h-purin-2-yl)pyrrolidin-3-yl)acrylamide
  • n-((3r,4r)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1h-pyrazol-4-yl)amino)-9h-purin-2-yl)pyrrolidin-3-yl)acrylamide
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3608429
Canonical SMILES:   C=CC(=O)N[C@@H]1CN(C[C@H]1F)c(n2)nc(c(c23)ncn3C(C)C)Nc4cnn(C)c4
Standard InChI:   InChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1
Molecular Formula:   C19H24FN9O Mol. Weight:   413.20877 logP:   1.7132
HBD:   2 HBA:   9
#Rotatable Bonds:   6 TPSA:   105.79

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Epidermal growth factor receptor P00533 (EGFR_HUMAN) Homo sapiens (Human) 5UG8 8BP Ki : 2 nM PDBBind SHOW