Covpdb









Ligand
Ligand Name:   TL10-92
Ligand Type:   non-polymer
Ligand ID:   COVPDB1373 PubChem:   132819859
Synonym(s):  
  •   chembl3884569
  • bdbm50209662
  • j3.609.767a
  • n-[4-(4-methylpiperazino)phenyl]-n'-[2-(acryloyloxy)phenyl]-5-chloropyrimidine-2,4-diamine"]
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3884569
Canonical SMILES:   CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)cc1
Standard InChI:   InChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(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,(H2,26,27,28,29)
Molecular Formula:   C24H25ClN6O2 Mol. Weight:   464.17276 logP:   4.4604
HBD:   2 HBA:   8
#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) 5JH6 T92 IC50 : 3.3 nM PDBBind SHOW