Ligand
Ligand Name:   (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)amino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB937 PubChem:   72200602
Synonym(s):  
  •   q27461350
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Cc1ccccc1Nc(n2)c(cnc3)n3c(c24)cc(c(F)c4)N(C)C(=O)/C=C\CN(C)C
Standard InChI:   InChI=1S/C24H25FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,12-15H,11H2,1-4H3,(H,27,28)/b10-7-
Molecular Formula:   C24H25FN6O Mol. Weight:   432.2074 logP:   4.15422
HBD:   1 HBA:   6
#Rotatable Bonds:   6 TPSA:   65.77

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) 3T9T IAQ IC50 : 1.93 nM PDBBind SHOW