Ligand
Ligand Name:   N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB248 PubChem:   122186141
Synonym(s):  
  •   chembl3604921
  • bdbm50111472
  • q27455498
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3604921
Canonical SMILES:   CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Oc2cccc(NC(=O)C=C)c2)n1
Standard InChI:   InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
Molecular Formula:   C22H26N8O2 Mol. Weight:   434.21786 logP:   2.92032
HBD:   3 HBA:   8
#Rotatable Bonds:   7 TPSA:   111.3

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Proto-oncogene tyrosine-protein kinase Src P00523 (SRC_CHICK) Gallus gallus (Chicken) 5D11 56G IC50 : 28 nM, IC50 : 170 nM BindingDB SHOW