Ligand
Ligand Name:   1-[(3R)-3-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]prop-2-en-1-one
Ligand Type:   non-polymer
Ligand ID:   COVPDB368 PubChem:   118116131
Synonym(s):  
  •   chembl4062946
  • schembl16765450
  • us9617258, example 12
  • bdbm316524
  • zinc584627638
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4062946
Canonical SMILES:   C=CC(=O)N1CCC[C@H](C1)Nc2ncnc(c23)[nH]cc3
Standard InChI:   InChI=1S/C14H17N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h2,5-6,9-10H,1,3-4,7-8H2,(H2,15,16,17,18)/t10-/m1/s1
Molecular Formula:   C14H17N5O Mol. Weight:   271.1433 logP:   1.5468
HBD:   2 HBA:   4
#Rotatable Bonds:   3 TPSA:   73.91

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) 5TTS 7KU IC50 : 56 nM PDBBind SHOW