Ligand
Ligand Name:   4-({[3-(prop-2-enamido)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB462 PubChem:   137654424
Synonym(s):  
  •   chembl4092337
  • bdbm50261773
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4092337
Canonical SMILES:   NC(=O)c1cnn2cccc2c1NCc1cccc(NC(=O)C=C)c1
Standard InChI:   InChI=1S/C18H17N5O2/c1-2-16(24)22-13-6-3-5-12(9-13)10-20-17-14(18(19)25)11-21-23-8-4-7-15(17)23/h2-9,11,20H,1,10H2,(H2,19,25)(H,22,24)
Molecular Formula:   C18H17N5O2 Mol. Weight:   335.1382 logP:   2.1698
HBD:   3 HBA:   5
#Rotatable Bonds:   6 TPSA:   101.52

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Tyrosine-protein kinase JAK3 P52333 (JAK3_HUMAN) Homo sapiens (Human) 5WFJ 9Z4 IC50 : 1.3 nM PDBBind SHOW