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Compound Libraries Anti-COVID-19 compound library (CADD)

Anti-COVID-19 compound library (CADD)

Catalog No. L1711
  Library Compound List   Excel SDF

COVID-19 virus proteins are homologous to SARS-CoV with identity value ≥ 65%. As a world-renowned supplier of small molecular compounds, TargetMol performed a Swiss-Model Homology Modelling process to generate reliable protein models or 3D protein structures of RBD of Spike protein, ACE2, viral papain like protease (PLpro), main protease (3CLpro, also named 3-chymotrypsin-like protease), RNA-dependent RNA polymerase (RdRp), nsp16 (2′-O-methyltransferase, helicase), and X-domain. These 3D structures provide valuable information and foundation for structure-based virtual screening. Later, scientists from University of Chicago published a paper titled “Crystal structure of Nsp15 endoribonuclease NendoU from SARS-CoV-2” at BioRxiv, where the high-resolution crystal structure of endoribonuclease Nsp15/NendoU from SARS-CoV-2 was reported. Studies published in 2010 on SARS-CoV revealed inhibition of Nsp15 can slow viral replication. This suggests drugs designed to target Nsp15 could be developed as effective drugs against COVID-19.

Molecular docking-based virtual screening can speed up the development of COVID-19-targeted drugs with high-affinity by providing more drug candidates for screening and validation at molecular and cellular level. We used these 7 virus proteins and human ACE2 as targets to screen against TargetMol libraries (7729 compounds) and Bioactive compound library (7647 compounds) by using Surflex-Dock in the Sybyl-X 2.0 package.

To improve the virtual screening efficiency and reliability, we took a strategy of combining three rounds of screening: 2 rounds of molecular docking virtual screening plus 1 round of manual screening. Finally, 362 compounds were selected into this library: Anti-COVID-19 compound library (CADD). These compounds have been widely reported in the literature to have the potential of anti-cancer, anti-bacterial, anti-inflammation, or anti-oxidation activity; or have other potential targets. If they were confirmed and validated in antiviral activity assay, this screening strategy, equally a novel strategy of drug repurposing or target identification of natural products, could lead to the rapid discovery of drug leads with clinical potential in response to new infectious diseases for which no specific drugs or vaccines are available.

Pack Size Price/USD
100 μL * 10 mM (in DMSO) 5977.00
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Product Description

  • A unique collection of 362 compounds having the potential of anti-SARS-CoV-2 activity, can be used for high throughput screening and high content screening;
  • Targets include RBD, ACE2, Mpro(3CLpro), PLpro, nsp15, nsp16, PP1a X-domain, RdRp(nsp12);
  • Detailed compound information with structure, target, and biological activity description;
  • NMR and HPLC validated to ensure high purity and quality.

Library Customization

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Packaging And Storage

  • Powder or pre-dissolved DMSO solutions in 96/384 well plate with optional 2D barcode
  • Shipped with blue ice
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Library Composition

Cellular tumor antigen p53 (18)
Microtubule-associated protein tau (15)
Mothers against decapentaplegic homolog 3 (15)
Beta-lactamase AmpC (14)
Nuclear factor erythroid 2-related factor 2 (12)
Prelamin-A/C (11)
Geminin (10)
Glucagon-like peptide 1 receptor (10)
HEK293 (10)
Adrenergic Receptor (9)
Ataxin-2 (7)
Plasmodium falciparum (7)
Nonstructural protein 1 (7)
TAR DNA-binding protein 43 (7)
Prostaglandin Receptor (6)
Thyroid hormone receptor beta-1 (5)
VEGFR (5)
5-HT Receptor (5)
Antioxidant (5)
ATP-dependent Clp protease proteolytic subunit (5)
Guanine nucleotide-binding protein G(s), subunit alpha (5)
Histone Acetyltransferase (5)
Histone Methyltransferase (5)
FK506 binding protein 12 (5)
Dopamine Receptor (4)
Integrin (4)
DNA/RNA Synthesis (4)
PI3K (4)
PDE (4)
Inositol monophosphatase 1 (3)
RAAS (3)
Src (3)
CDK (3)
c-Kit (3)
Ataxin (3)
Antibacterial (3)
EGFR (3)
Endogenous Metabolite (3)
Epigenetic Reader Domain (3)
GSK-3 (2)
LDL (2)
HIV Protease (2)
Antibiotic (2)
Autophagy (2)
Adenosine Receptor (2)
Aromatase (2)
CCR (2)
DNA polymerase iota (2)
ROS (2)
Raf (2)
Survival motor neuron protein (2)
TLR (2)
Vitamin (2)
FGFR (2)
MMP (2)
NADPH (2)
Niemann-Pick C1 protein (2)
Nuclear receptor ROR-gamma (2)
P2 Receptor (2)
PDGFR (2)
P450 (2)
microRNA 21 (2)
PAI-1 (2)
PKC (2)
Potassium Channel (2)
PKM (1)
Protease-activated Receptor (1)
Proteasome (1)
p53 (1)
P-gp (1)
Phospholipase (1)
p38 MAPK (1)
NOD-like Receptor (NLR) (1)
NOS (1)
Neuropeptide S receptor (1)
NF-κB (1)
mTOR (1)
Wnt/beta-catenin (1)
TNF (1)
Topoisomerase (1)
VDA (1)
TAM Receptor (1)
Thyroid stimulating hormone receptor (1)
RAR/RXR (1)
Ras-related protein Rab-9A (1)
Reductase (1)
ribosome (1)
ROR (1)
Short transient receptor potential channel 4 (1)
Sirtuin (1)
STAT (1)
DNA-PK (1)
c-Met/HGFR (1)
COX (1)
c-RET (1)
CSF-1R (1)
ATPase family AAA domain-containing protein 5 (1)
Bromodomain adjacent to zinc finger domain protein 2B (1)
BTK (1)
Calcium Channel (1)
Cannabinoid CB1 receptor (1)
Carbonic Anhydrase (1)
Antiviral (1)
Arachidonate 15-lipoxygenase (1)
BCL (1)
Bcr-Abl (1)
Antifolate (1)
Aberrant vpr protein (1)
Akt (1)
Alpha-galactosidase A (1)
Androgen Receptor (1)
HMG-CoA Reductase (1)
Huntingtin (1)
IGF-1R (1)
IL Receptor (1)
Lipoxygenase (1)
Lysosomal alpha-glucosidase (1)
Mdm2 (1)
MEK (1)
Menin/Histone-lysine N-methyltransferase MLL (1)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (1)
HCV Protease (1)
HDAC (1)
HER (1)
HIF (1)
High-affinity choline transporter (1)
Histamine Receptor (1)
GTPase (1)
E1/E2/E3 Enzyme (1)
Glucocorticoid Receptor (1)
Glucokinase (1)
Glycoprotein hormones alpha chain (1)
GPR (1)
Estrogen/progestogen Receptor (1)
FAK (1)
FLT (1)
GABA Receptor (1)
Gamma-secretase (1)
Gap Junction Protein (1)