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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.

All products from TargetMol are for Research Use Only. Not for Human or Veterinary or Therapeutic Use.
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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
Request Library Compound List (L1711)

Library Composition

Adrenergic Receptor (9)
Prostaglandin Receptor (6)
5-HT Receptor (5)
VEGFR (5)
Antioxidant (5)
Integrin (4)
Dopamine Receptor (4)
PI3K (4)
Histone Methyltransferase (4)
PDE (4)
CDK (3)
Src (3)
RAAS (3)
Antibacterial (3)
DNA/RNA Synthesis (3)
EGFR (3)
c-Kit (3)
Endogenous Metabolite (3)
Antibiotic (2)
Adenosine Receptor (2)
GSK-3 (2)
Aromatase (2)
Autophagy (2)
HIV Protease (2)
Vitamin (2)
CCR (2)
LDL (2)
TLR (2)
PDGFR (2)
P450 (2)
FGFR (2)
PKC (2)
Potassium Channel (2)
P2 Receptor (2)
Raf (2)
Epigenetic Reader Domain (2)
NADPH (2)
ROS (2)
MMP (2)
GTPase (1)
HCV Protease (1)
Glucocorticoid Receptor (1)
Glucokinase (1)
HDAC (1)
GPR (1)
PAI-1 (1)
HER (1)
HIF (1)
Histamine Receptor (1)
HMG-CoA Reductase (1)
IGF-1R (1)
IL Receptor (1)
Gamma-secretase (1)
Lipoxygenase (1)
Mdm2 (1)
MEK (1)
mTOR (1)
NF-κB (1)
NOD-like Receptor (NLR) (1)
NOS (1)
p38 MAPK (1)
Gap Junction Protein (1)
c-Met/HGFR (1)
GABA Receptor (1)
Wnt/beta-catenin (1)
P-gp (1)
Phospholipase (1)
Protease-activated Receptor (1)
Proteasome (1)
RAR/RXR (1)
Reductase (1)
ribosome (1)
ROR (1)
Sirtuin (1)
STAT (1)
TAM Receptor (1)
TNF (1)
Topoisomerase (1)
VDA (1)
Akt (1)
FLT (1)
Antifolate (1)
Antiviral (1)
BCL (1)
Bcr-Abl (1)
BTK (1)
Calcium Channel (1)
Carbonic Anhydrase (1)
COX (1)
c-RET (1)
CSF-1R (1)
DNA-PK (1)
E1/E2/E3 Enzyme (1)
Estrogen/progestogen Receptor (1)
FAK (1)
p53 (1)

Library Information Sample

Empty 1000025-07-9 1000413-72-8 229005-80-5 1000787-75-6 946387-07-1 1000998-59-3 1175526-27-8 1001288-58-9 1001350-96-4 1001404-83-6 Empty
Vadadustat TAK875 TAK-779 Tegobuvir RN-1734 BMS-687453 AM211 FT011 BMS754807 AAI101
Empty 1001625-82-6 1001645-58-4 1001753-24-7 1001908-89-9 1002304-34-8 1002-84-2 100291-86-9 100299-08-9 10030-52-1 10040-45-6 Empty
RPW-24 SRT1720 hydrochloride INH6 SRT 2183 AMG208 Pentadecanoic acid Apiopaeonoside Pemirolast potassium L-Anserine nitrate salt Sodium Picosulfate
Empty 100427-26-7 1004316-88-4 10045-45-1 100462-37-1 1004990-28-6 100-51-6 1005-24-9 1005264-47-0 1005334-57-5 1005342-46-0 Empty
Lercanidipine Cobicistat 1-Ethyl-2-benzimidazolinone ROSIRIDIN PF-AKT400 Benzyl alcohol 1-Methylnicotinamide chloride MX69 CVT-10216 LCL161
Empty 1005491-05-3 100-55-0 1005504-62-0 1005883-72-6 100643-71-8 1007207-67-1 10075-50-0 1007647-73-5 100784-20-1 10083-24-6 Empty
Tirasemtiv Roniacol Rg3039 Z433927330 Desloratadine CH5132799 5-Bromoindole Smurf1-IN-A01 Halosulfuron-methyl Piceatannol
Empty 100872-83-1 100874-08-6 1009119-64-5 1009119-65-6 100929-71-3 1009298-09-2 1009298-59-2 100929-99-5 1009734-33-1 10097-84-4 Empty
ML346 SB 4 Daclatasvir Daclatasvir dihydrochloride NADPH (tetracyclohexanamine) AZD8055 Vistusertib PAβN dihydrochloride HZ1157 Rotundine
Empty 1009816-48-1 1009817-63-3 1009820-21-6 100986-85-4 101001-34-7 1010411-21-8 1010-60-2 1011244-68-0 1011301-27-1 1011529-10-4 Empty
Thiamet G B-AP15 Silmitasertib Levofloxacin Pamicogrel GSK369796 Dihydrochloride 2-Chloronaphthoquinone TFAP Tenovin3 Azvudine
Empty 101152-94-7 101155-02-6 1011557-82-6 1011-74-1 101-20-2 1012054-59-9 101-21-3 101-26-8 101303-98-4 1013101-36-4 Empty
Milnacipran hydrochloride BW-A78U Tenovin-6 DL-Normetanephrine hydrochloride Triclocarban CUDC101 Chlorpropham Mestinon Zacopride hydrochloride PF04691502
Empty 101-31-5 1013-69-0 1013750-77-0 1013753-99-5 10138-52-0 1013920-15-4 1013937-63-7 1014691-61-2 101477-54-7 101494-95-5 Empty
L-Hyoscyamine Noreugenin ML-030 BC-1382 Gadolinium chloride Vorolanib VTP-27999 TFA GSK0660 Lomerizine hydrochloride 8-CHLOROQUINAZOLIN-4(1H)-ONE