Covpdb









Ligand
Ligand Name:   RL3
Ligand Type:   non-polymer
Ligand ID:   COVPDB1323 PubChem:   5328969
Synonym(s):  
  •   (2e)-n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
  • chembl94061
  • 4-anilinoquinazoline deriv. 16a
  • bmc163482 compound 2
  • schembl867889
  • schembl867890
  • bdbm4583
  • db08564
  • q27097769
  • 4-(dimethylamino)-n-[4-(3-bromoanilino)-6-quinazolinyl]-2-butenamide
show 9 synonym(s)
DrugBank:   DB08564 ChEMBL:   CHEMBL94061
Canonical SMILES:   CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Standard InChI:   InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
Molecular Formula:   C20H20BrN5O Mol. Weight:   425.0851 logP:   4.1922
HBD:   2 HBA:   5
#Rotatable Bonds:   6 TPSA:   70.15

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) 2QLQ SR2 IC50 : 236-5710 nM, IC50 : 236 nM, IC50 : 5710 nM, IC50 : 27000 nM BindingDB SHOW
Proto-oncogene tyrosine-protein kinase Src P00523 (SRC_CHICK) Gallus gallus (Chicken) 2QQ7 SR2 IC50 : 236-5710 nM, IC50 : 27000 nM, IC50 : 236 nM, IC50 : 5710 nM BindingDB SHOW