DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Fostamatinib

ID MW HBD HBA
11671467  580.547
RB NOA Rings logP
121541.61

Function

DrugBank ID:

DB12010


Description:

Fostamatinib has been investigated for the treatment and basic science of Rheumatoid Arthritis and Immune Thrombocytopenic Purpura (ITP). It was approved on April 17, 2018, under the trade name Tavalisse for use in ITP. Fostamatinib has also been granted orphan drug status by the FDA.Recently, fostamatinib has been identified as a potential therapeutic for controlling acute respiratory distress syndrome (ARDS) in patients with severe COVID-19 through its ability to modulate the SYK kinase. [DrugBank]

Targets:

Tyrosine-protein kinase SYK (Humans); Adenosine receptor A3 (Humans); vesicular monoamine transporter 2 (VMAT2) (Humans); Fatty-acid amide hydrolase 1 (Humans); Equilibrative nucleoside transporter 1 (Humans); UDP-glucuronosyltransferase 1-1 (Humans); cGMP-specific 3',5'-cyclic phosphodiesterase (Humans); Arachidonate 5-lipoxygenase (Humans); Cathepsin S (Humans); Cathepsin L1 (Humans); Tyrosine-protein kinase ABL1 (Humans); Calcium-dependent protein kinase 1 (Plasmodium falciparum (isolate 3D7)); Serine/threonine-protein kinase PknB (Mycobacterium tuberculosis); Ribosomal protein S6 kinase alpha-6 (Humans); Non-receptor tyrosine-protein kinase TYK2 (Humans); Atypical kinase COQ8A, mitochondrial (Humans); Tyrosine-protein kinase JAK1 (Humans); Hepatocyte growth factor receptor (Humans); Serine/threonine-protein kinase NIM1 (Humans); Serine/threonine-protein kinase MST4 (Humans); cAMP-dependent protein kinase catalytic subunit alpha (Humans); Serine/threonine-protein kinase 24 (Humans); Serine/threonine-protein kinase 3 (Humans); Tyrosine-protein kinase Tec (Humans); Serine/threonine-protein kinase 33 (Humans); Serine/threonine-protein kinase 35 (Humans); Serine/threonine-protein kinase 36 (Humans); Serine/threonine-protein kinase 38 (Humans); Serine/threonine-protein kinase 38-like (Humans); STE20/SPS1-related proline-alanine-rich protein kinase (Humans); Serine/threonine-protein kinase TAO1 (Humans); Serine/threonine-protein kinase TAO2 (Humans); Serine/threonine-protein kinase TAO3 (Humans); Serine/threonine-protein kinase TBK1 (Humans); Angiopoietin-1 receptor (Humans); Dual specificity testis-specific protein kinase 1 (Humans); TGF-beta receptor type-1 (Humans); TGF-beta receptor type-2 (Humans); Tyrosine-protein kinase receptor Tie-1 (Humans); Serine/threonine-protein kinase tousled-like 1 (Humans); Serine/threonine-protein kinase tousled-like 2 (Humans); TRAF2 and NCK-interacting protein kinase (Humans); Non-receptor tyrosine-protein kinase TNK1 (Humans); Activated CDC42 kinase 1 (Humans); Serine/threonine-protein kinase TNNI3K (Humans); Testis-specific serine/threonine-protein kinase 1 (Humans); Dual specificity protein kinase TTK (Humans); Tyrosine-protein kinase TXK (Humans); Tyrosine-protein kinase receptor TYRO3 (Humans); Serine/threonine-protein kinase ULK1 (Humans); Serine/threonine-protein kinase ULK2 (Humans); Serine/threonine-protein kinase ULK3 (Humans); Wee1-like protein kinase (Humans); Tyrosine-protein kinase Yes (Humans); Mitogen-activated protein kinase kinase kinase 19 (Humans); Mitogen-activated protein kinase kinase kinase MLT (Humans); Tyrosine-protein kinase ZAP-70 (Humans); AP2-associated protein kinase 1 (Humans); Abelson tyrosine-protein kinase 2 (Humans); Activin receptor type-1 (Humans); Activin receptor type-1B (Humans); Atypical kinase COQ8B, mitochondrial (Humans); ALK tyrosine kinase receptor (Humans); Ankyrin repeat and protein kinase domain-containing protein 1 (Humans); Aurora kinase A (Humans); Aurora kinase B (Humans); Aurora kinase C (Humans); Tyrosine-protein kinase receptor UFO (Humans); Tyrosine-protein kinase Blk (Humans); BMP-2-inducible protein kinase (Humans); Bone morphogenetic protein receptor type-1B (Humans); Bone morphogenetic protein receptor type-2 (Humans); Cytoplasmic tyrosine-protein kinase BMX (Humans); Serine/threonine-protein kinase B-raf (Humans); Tyrosine-protein kinase BTK (Humans); Calcium/calmodulin-dependent protein kinase type 1 (Humans); Calcium/calmodulin-dependent protein kinase type 1D (Humans); Calcium/calmodulin-dependent protein kinase type 1G (Humans); Calcium/calmodulin-dependent protein kinase type II subunit alpha (Humans); Calcium/calmodulin-dependent protein kinase type II subunit beta (Humans); Calcium/calmodulin-dependent protein kinase type II subunit delta (Humans); Calcium/calmodulin-dependent protein kinase type II subunit gamma (Humans); Calcium/calmodulin-dependent protein kinase kinase 1 (Humans); Calcium/calmodulin-dependent protein kinase kinase 2 (Humans); Peripheral plasma membrane protein CASK (Humans); Kappa-casein (Humans); Cyclin-dependent kinase 1 (Humans); Serine/threonine-protein kinase MRCK gamma (Humans); Cyclin-dependent kinase 4 (Humans); Cyclin-dependent kinase-like 1 (Humans); Cyclin-dependent kinase-like 2 (Humans); Serine/threonine-protein kinase Chk1 (Humans); Serine/threonine-protein kinase Chk2 (Humans); Citron Rho-interacting kinase (Humans); Dual specificity protein kinase CLK1 (Humans); Dual specificity protein kinase CLK2 (Humans); Dual specificity protein kinase CLK3 (Humans); Dual specificity protein kinase CLK4 (Humans); Macrophage colony-stimulating factor 1 receptor (Humans); Tyrosine-protein kinase CSK (Humans); Casein kinase I isoform alpha (Humans); Casein kinase II subunit alpha (Humans); Casein kinase II subunit alpha' (Humans); Death-associated protein kinase 1 (Humans); Death-associated protein kinase 2 (Humans); Death-associated protein kinase 3 (Humans); Serine/threonine-protein kinase DCLK1 (Humans); Serine/threonine-protein kinase DCLK2 (Humans); Serine/threonine-protein kinase DCLK3 (Humans); Epithelial discoidin domain-containing receptor 1 (Humans); Discoidin domain-containing receptor 2 (Humans); Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Humans); Dual specificity tyrosine-phosphorylation-regulated kinase 1B (Humans); Epidermal growth factor receptor (Humans); Eukaryotic translation initiation factor 2-alpha kinase 1 (Humans); Interferon-induced, double-stranded RNA-activated protein kinase (Humans); eIF-2-alpha kinase GCN2 (Humans); Ephrin type-A receptor 1 (Humans); Ephrin type-A receptor 2 (Humans); Ephrin type-A receptor 3 (Humans); Ephrin type-A receptor 4 (Humans); Ephrin type-A receptor 5 (Humans); Ephrin type-A receptor 6 (Humans); Ephrin type-A receptor 7 (Humans); Ephrin type-A receptor 8 (Humans); Ephrin type-B receptor 1 (Humans); Ephrin type-B receptor 2 (Humans); Ephrin type-B receptor 4 (Humans); Ephrin type-B receptor 6 (Humans); Receptor tyrosine-protein kinase erbB-2 (Humans); Receptor tyrosine-protein kinase erbB-4 (Humans); Serine/threonine-protein kinase/endoribonuclease IRE1 (Humans); Tyrosine-protein kinase Fer (Humans); Tyrosine-protein kinase Fes/Fps (Humans); Fibroblast growth factor receptor 1 (Humans); Fibroblast growth factor receptor 2 (Humans); Fibroblast growth factor receptor 3 (Humans); Tyrosine-protein kinase Fgr (Humans); Vascular endothelial growth factor receptor 1 (Humans); Receptor-type tyrosine-protein kinase FLT3 (Humans); Vascular endothelial growth factor receptor 3 (Humans); Serine/threonine-protein kinase mTOR (Humans); Tyrosine-protein kinase FRK (Humans); Tyrosine-protein kinase Fyn (Humans); Cyclin-G-associated kinase (Humans); Glycogen synthase kinase-3 alpha (Humans); Glycogen synthase kinase-3 beta (Humans); Tyrosine-protein kinase HCK (Humans); Homeodomain-interacting protein kinase 2 (Humans); Homeodomain-interacting protein kinase 3 (Humans); Serine/threonine-protein kinase ICK (Humans); Inhibitor of nuclear factor kappa-B kinase subunit beta (Humans); Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Humans); Insulin receptor (Humans); Insulin receptor-related protein (Humans); Interleukin-1 receptor-associated kinase 1 (Humans); Interleukin-1 receptor-associated kinase 3 (Humans); Interleukin-1 receptor-associated kinase 4 (Humans); Tyrosine-protein kinase ITK/TSK (Humans); Tyrosine-protein kinase JAK2 (Humans); Tyrosine-protein kinase JAK3 (Humans); Vascular endothelial growth factor receptor 2 (Humans); Serine/threonine-protein kinase SIK3 (Humans); Mast/stem cell growth factor receptor Kit (Humans); Serine/threonine-protein kinase LATS1 (Humans); Tyrosine-protein kinase Lck (Humans); LIM domain kinase 1 (Humans); LIM domain kinase 2 (Humans); Leucine-rich repeat serine/threonine-protein kinase 2 (Humans); Leukocyte tyrosine kinase receptor (Humans); Tyrosine-protein kinase Lyn (Humans); Dual specificity mitogen-activated protein kinase kinase 2 (Humans); Dual specificity mitogen-activated protein kinase kinase 3 (Humans); Dual specificity mitogen-activated protein kinase kinase 5 (Humans); Dual specificity mitogen-activated protein kinase kinase 6 (Humans); Mitogen-activated protein kinase kinase kinase 1 (Humans); Mitogen-activated protein kinase kinase kinase 10 (Humans); Mitogen-activated protein kinase kinase kinase 11 (Humans); Mitogen-activated protein kinase kinase kinase 12 (Humans); Mitogen-activated protein kinase kinase kinase 13 (Humans); Mitogen-activated protein kinase kinase kinase 15 (Humans); Mitogen-activated protein kinase kinase kinase 2 (Humans); Mitogen-activated protein kinase kinase kinase 3 (Humans); Mitogen-activated protein kinase kinase kinase 4 (Humans); Mitogen-activated protein kinase kinase kinase 6 (Humans); Mitogen-activated protein kinase kinase kinase 9 (Humans); Mitogen-activated protein kinase kinase kinase kinase 1 (Humans); Mitogen-activated protein kinase kinase kinase kinase 2 (Humans); Mitogen-activated protein kinase kinase kinase kinase 3 (Humans); Mitogen-activated protein kinase kinase kinase kinase 4 (Humans); Mitogen-activated protein kinase kinase kinase kinase 5 (Humans); Mitogen-activated protein kinase 10 (Humans); Mitogen-activated protein kinase 13 (Humans); Mitogen-activated protein kinase 14 (Humans); Mitogen-activated protein kinase 15 (Humans); Mitogen-activated protein kinase 4 (Humans); Mitogen-activated protein kinase 7 (Humans); Mitogen-activated protein kinase 9 (Humans); MAP kinase-activated protein kinase 5 (Humans); Serine/threonine-protein kinase MARK1 (Humans); Serine/threonine-protein kinase MARK2 (Humans); MAP/microtubule affinity-regulating kinase 3 (Humans); MAP/microtubule affinity-regulating kinase 4 (Humans); CLIP-associating protein 1 (Humans); Microtubule-associated serine/threonine-protein kinase 1 (Humans); Megakaryocyte-associated tyrosine-protein kinase (Humans); Maternal embryonic leucine zipper kinase (Humans); Tyrosine-protein kinase Mer (Humans); Misshapen-like kinase 1 (Humans); MAP kinase-interacting serine/threonine-protein kinase 1 (Humans); MAP kinase-interacting serine/threonine-protein kinase 2 (Humans); Macrophage-stimulating protein receptor (Humans); Muscle, skeletal receptor tyrosine-protein kinase (Humans); Myosin light chain kinase, smooth muscle (Humans); Myosin light chain kinase 2, skeletal/cardiac muscle (Humans); Myosin light chain kinase 3 (Humans); Myosin light chain kinase family member 4 (Humans); Myosin-IIIa (Humans); Serine/threonine-protein kinase Nek1 (Humans); Serine/threonine-protein kinase Nek11 (Humans); Serine/threonine-protein kinase Nek2 (Humans); Serine/threonine-protein kinase Nek3 (Humans); Serine/threonine-protein kinase Nek4 (Humans); Serine/threonine-protein kinase Nek5 (Humans); Serine/threonine-protein kinase Nek9 (Humans); High affinity nerve growth factor receptor (Humans); BDNF/NT-3 growth factors receptor (Humans); NT-3 growth factor receptor (Humans); NUAK family SNF1-like kinase 1 (Humans); NUAK family SNF1-like kinase 2 (Humans); Serine/threonine-protein kinase OSR1 (Humans); Serine/threonine-protein kinase PAK 1 (Humans); Serine/threonine-protein kinase PAK 2 (Humans); Serine/threonine-protein kinase PAK 3 (Humans); Serine/threonine-protein kinase PAK 4 (Humans); Serine/threonine-protein kinase PAK 6 (Humans); Serine/threonine-protein kinase PAK 5 (Humans); Cyclin-dependent kinase 16 (Humans); Cyclin-dependent kinase 17 (Humans); Platelet-derived growth factor receptor alpha (Humans); Platelet-derived growth factor receptor beta (Humans); 3-phosphoinositide-dependent protein kinase 1 (Humans); Cyclin-dependent kinase 15 (Humans); Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform (Humans); Phosphatidylinositol 4-kinase beta (Humans); Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (Humans); Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit gamma (Humans); Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Humans); Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Humans); Serine/threonine-protein kinase pim-1 (Humans); Serine/threonine-protein kinase pim-3 (Humans); Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (Humans); Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (Humans); Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Humans); Serine/threonine-protein kinase N1 (Humans); Serine/threonine-protein kinase N2 (Humans); Serine/threonine-protein kinase PLK1 (Humans); Serine/threonine-protein kinase PLK2 (Humans); Serine/threonine-protein kinase PLK3 (Humans); Serine/threonine-protein kinase PLK4 (Humans); 5'-AMP-activated protein kinase catalytic subunit alpha-1 (Humans); 5'-AMP-activated protein kinase (Humans); cAMP-dependent protein kinase catalytic subunit beta (Humans); Protein kinase C delta type (Humans); Protein kinase C epsilon type (Humans); Protein kinase C gamma type (PRKCG) (Humans); Protein kinase C iota type (Humans); Protein kinase C theta type (Humans); Serine/threonine-protein kinase D1 (Humans); cGMP-dependent protein kinase 2 (Humans); Serine/threonine-protein kinase PRP4 homolog (Humans); Focal adhesion kinase 1 (Humans); Protein-tyrosine kinase 2-beta (Humans); Protein-tyrosine kinase 6 (Humans); RAF proto-oncogene serine/threonine-protein kinase (Humans); Proto-oncogene tyrosine-protein kinase receptor Ret (Humans); Serine/threonine-protein kinase RIO1 (Humans); Serine/threonine-protein kinase RIO2 (Humans); Serine/threonine-protein kinase RIO3 (Humans); Receptor-interacting serine/threonine-protein kinase 1 (Humans); Receptor-interacting serine/threonine-protein kinase 2 (Humans); Receptor-interacting serine/threonine-protein kinase 4 (Humans); Rho-associated protein kinase 2 (Humans); Proto-oncogene tyrosine-protein kinase ROS (Humans); Ribosomal protein S6 kinase alpha-1 (Humans); Ribosomal protein S6 kinase alpha-3 (Humans); Serine/threonine-protein kinase SBK1 (Humans); Uncharacterized serine/threonine-protein kinase SBK3 (Humans); Serine/threonine-protein kinase Sgk3 (Humans); Serine/threonine-protein kinase SIK1 (Humans); Serine/threonine-protein kinase SIK2 (Humans); STE20-like serine/threonine-protein kinase (Humans); SNF-related serine/threonine-protein kinase (Humans); Proto-oncogene tyrosine-protein kinase Src (Humans); Tyrosine-protein kinase Srms (Humans); Serine/threonine-protein kinase 10 (Humans); Serine/threonine-protein kinase 16 (Humans); Serine/threonine-protein kinase 17A (Humans); Serine/threonine-protein kinase 17B (Humans); Serine/threonine-protein kinase 32A (Humans) [DrugBank]

Pharmacodynamics:

The active metabolite of fostamatinib, R406, inhibits signal transduction by Fcγ receptors involved in the antibody-mediated destruction of platelets by immune cells in chronic ITP 1,2,Label. This results in increased platelet counts in this population. [DrugBank]

Structures

SMILES:

COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Fostamatinib

Vina score: -7.6

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Fostamatinib: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Fostamatinib in the SMILES input box.

Step 2 - Blind docking for Fostamatinib: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Fostamatinib to perform blind docking.