Ligand
Ligand Name:   N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB313 PubChem:   132819862
Synonym(s):  
  •   chembl3884960
  • bdbm50209748
  • j3.609.770a
  • n-[4-(4-methylpiperazino)phenyl]-4-[2-(acryloylamino)phenoxy]-5-chloropyrimidine-2-amine
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3884960
Canonical SMILES:   CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
Standard InChI:   InChI=1S/C24H25ClN6O2/c1-3-22(32)28-20-6-4-5-7-21(20)33-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H,28,32)(H,26,27,29)
Molecular Formula:   C24H25ClN6O2 Mol. Weight:   464.17276 logP:   4.5422
HBD:   2 HBA:   7
#Rotatable Bonds:   7 TPSA:   82.62

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 (M3K7_HUMAN) Homo sapiens (Human) 5J8I 6H4 IC50 : 5.1 nM PDBBind SHOW