Ligand
Ligand Name:   (S)-N-(6-(5-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl)cyanamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB831 PubChem:   137321160
Synonym(s):  
  •   chembl4287845
  • jak3 inhibitor 34
  • gtpl10157
  • bdbm50466663
  • compound 34 [pmid: 30423248]
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL4287845
Canonical SMILES:   N#CN[C@H]1CCc(c12)ccc(c2)-c3ncnc(c34)[nH]cc4-c5ccccc5
Standard InChI:   InChI=1S/C22H17N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-11,13,19,25H,8-9H2,(H,24,26,27)/t19-/m0/s1
Molecular Formula:   C22H17N5 Mol. Weight:   351.1484 logP:   4.34988
HBD:   2 HBA:   4
#Rotatable Bonds:   3 TPSA:   77.39

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) 6DB4 G4Y IC50 : 49 nM PDBBind SHOW