Ligand
Ligand Name:   2-chloro-N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}acetamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB269 PubChem:   132819860
Synonym(s):  
  •   chembl3883823
  • bdbm50209656
  • j3.609.768j
  • n-[4-(4-methylpiperazino)phenyl]-4-[2-(chloroacetylamino)phenoxy]-5-chloropyrimidine-2-amine
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3883823
Canonical SMILES:   CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)CCl)n2)cc1
Standard InChI:   InChI=1S/C23H24Cl2N6O2/c1-30-10-12-31(13-11-30)17-8-6-16(7-9-17)27-23-26-15-18(25)22(29-23)33-20-5-3-2-4-19(20)28-21(32)14-24/h2-9,15H,10-14H2,1H3,(H,28,32)(H,26,27,29)
Molecular Formula:   C23H24Cl2N6O2 Mol. Weight:   486.1338 logP:   4.595
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) 5E7R 5KW IC50 : 25 nM PDBBind SHOW
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 (M3K7_HUMAN) Homo sapiens (Human) 5E7R 5KW IC50 : 25 nM BindingDB SHOW