Covpdb









Ligand
Ligand Name:   N-[2-({2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]prop-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB327 PubChem:   90330990
Synonym(s):  
  •   schembl15938263
  • bdbm350996
  • us9796700, compound i-86
  • n-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
show 3 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   COc1cncc(c1)Nc2ncc(C(F)(F)F)c(n2)Nc3ccccc3NC(=O)C=C
Standard InChI:   InChI=1S/C20H17F3N6O2/c1-3-17(30)27-15-6-4-5-7-16(15)28-18-14(20(21,22)23)11-25-19(29-18)26-12-8-13(31-2)10-24-9-12/h3-11H,1H2,2H3,(H,27,30)(H2,25,26,28,29)
Molecular Formula:   C20H17F3N6O2 Mol. Weight:   430.1365 logP:   4.5107
HBD:   3 HBA:   7
#Rotatable Bonds:   7 TPSA:   101.06

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Mitogen-activated protein kinase 1 P28482 (MK01_HUMAN) Homo sapiens (Human) 5LCK 6TT IC50 : 8 nM PDBBind SHOW