Covpdb









Ligand
Ligand Name:   N-[2-({5-chloro-2-[(oxan-4-yl)amino]pyrimidin-4-yl}amino)phenyl]prop-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB649 PubChem:   90331409
Synonym(s):  
  •   chembl3590118
  • schembl15938827
  • bdbm50094304
  • n-[2-[[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3590118
Canonical SMILES:   C1COCCC1Nc2ncc(Cl)c(n2)Nc3ccccc3NC(=O)C=C
Standard InChI:   InChI=1S/C18H20ClN5O2/c1-2-16(25)22-14-5-3-4-6-15(14)23-17-13(19)11-20-18(24-17)21-12-7-9-26-10-8-12/h2-6,11-12H,1,7-10H2,(H,22,25)(H2,20,21,23,24)
Molecular Formula:   C18H20ClN5O2 Mol. Weight:   373.13055 logP:   3.589
HBD:   3 HBA:   6
#Rotatable Bonds:   6 TPSA:   88.17

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) 4ZZO CQ3 IC50 : 480 nM, IC50 : 4000 nM, IC50 : >30000 nM BindingDB SHOW