Covpdb









Ligand
Ligand Name:   3-{4-amino-1-[(3R)-1-propenoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB57 PubChem:   71455522
Synonym(s):  
  •   chembl2179804
  • bdbm50399460
  • 3-[4-amino-1-[(3r)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-n-(4-propan-2-ylphenyl)benzamide
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL2179804
Canonical SMILES:   CC(C)c1ccc(cc1)NC(=O)c2cccc(c2)-c3nn(c(c34)ncnc4N)[C@@H]5CCCN(C5)C(=O)C=C
Standard InChI:   InChI=1S/C29H31N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h4-5,7-8,10-13,15,17-18,23H,1,6,9,14,16H2,2-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1
Molecular Formula:   C29H31N7O2 Mol. Weight:   509.25394 logP:   4.8007
HBD:   2 HBA:   7
#Rotatable Bonds:   6 TPSA:   119.03

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Tyrosine-protein kinase ITK/TSK Q08881 (ITK_HUMAN) Homo sapiens (Human) 4HCU 13L IC50 : 10 nM PDBBind SHOW