3CLpro靶向化合物库(CADD)

3CLpro-Targeted compound library (CADD)
产品编号 L1712
  库化合物信息   Excel SDF

COVID-19病毒蛋白大部分与对应的SARS蛋白类似(序列相似性>=60%), 青岛海洋科学与技术试点国家实验室的科研团队采用Swiss-Model同源模建方法成功构建了COVID-19病毒的Spike蛋白的RBD、ACE2、Mpro(又名3CLpro)、PLpro、nsp16、X结构域、RdRp(又名nsp12)共7个蛋白或者结构域的三维结构。这些蛋白结构的模建为靶向COVID-19病毒关键蛋白进行虚拟筛选提供了有用信息,而基于分子对接的虚拟筛选工作有望快速筛选出高亲和力的靶向小分子药物,最终可为抗COVID-19病毒药物筛选的分子和细胞水平生物实测验证提供更多候选化合物。

陶素生化的药物虚拟筛选团队在第一时间关注到这7个重要蛋白的结构信息后,就投入到高效的抗COVID-19病毒靶标虚拟筛选工作中。研究团队采用药物设计平台Sybyl-X2.0的Surflex分子对接技术,选用TargetMol库(7729个)和Bioactive Compound Library(7647个)2个库共15376个化合物进行虚拟筛选。

Mpro蛋白(也叫3CLpro蛋白),是一种半胱氨酸蛋白酶,常被用来设计共价抑制剂。在过去,SARS的Mpro的研究较多,抑制剂也比较丰富,研究较为成熟,因此该靶点也被选为热门靶点,已有的蛋白酶抑制剂上市药物也发现对该靶点具有抑制作用。针对3CLpro靶点,经过基于分子对接的虚拟筛选,我们选出了评分排名top161的化合物组成3CLpro靶向化合物库,是筛选抗新型冠状病毒药物的有力工具。希望我们的工作可以为成功开发抗COVID-19病毒药物并最终攻克疫情助一臂之力!

如果您对COVID-19的相关靶点3CLpro感兴趣,我们可以免费向您提供这些基于3CLpro靶点蛋白的计算机虚拟筛选结果,以共同加速抑制新型冠状病毒的新药研发速度,欢迎与我们联系~

3CLpro靶向化合物库(CADD)
规格 价格/RMB
100 μL * 10 mM (in DMSO) 22680.00
咨询化合物库

产品描述

  • 161个具有潜在抗COVID-19活性的化合物集合,适用于高通量和高内涵筛选,是开发抗COVID-19药物的有力工具;
  • 基于3CLpro靶点虚拟筛选结果设计,选择高评分化合物,提高筛选成功率;
  • 信息详尽:化合物结构、靶点信息、活性描述等,为活性实验开展提供参考;
  • NMR、HPLC/LCMS等多种检测技术保证产品结构正确,纯度高,减少假阳性。

化合物库定制

我们的化合物库可以灵活定制! 了解更多

包装和存储

  • 干粉或者DMSO溶液置于带二维码的储存管中,或排列于96孔板/384孔板;
  • 蓝冰运输
获取筛选库化合物信息 (L1712)

化合物库组成

Histone Methyltransferase (7)
Beta-lactamase AmpC (7)
HEK293 (5)
Nuclear factor erythroid 2-related factor 2 (5)
Mothers against decapentaplegic homolog 3 (5)
Thyroid hormone receptor beta-1 (4)
TAR DNA-binding protein 43 (4)
RAAS (3)
PDE (3)
Plasmodium falciparum (3)
Prelamin-A/C (3)
Prostaglandin Receptor (3)
Nonstructural protein 1 (3)
Microtubule-associated protein tau (3)
AChR (3)
Antibiotic (3)
Endogenous Metabolite (3)
Geminin (3)
Glucagon-like peptide 1 receptor (2)
GSK-3 (2)
Guanine nucleotide-binding protein G(s), subunit alpha (2)
Ataxin-2 (2)
ATPase family AAA domain-containing protein 5 (2)
DNA/RNA Synthesis (2)
Dopamine Receptor (2)
Antioxidant (2)
Cellular tumor antigen p53 (2)
5-HT Receptor (2)
Phospholipase (2)
Src (2)
TAM Receptor (2)
Topoisomerase (2)
Trk receptor (1)
Virus Protease (1)
Wnt/beta-catenin (1)
ribosome (1)
Short transient receptor potential channel 4 (1)
PKC (1)
PED (1)
Proteasome (1)
PPAR (1)
Histone Acetyltransferase (1)
HMG-CoA Reductase (1)
JAK (1)
Kinesin (1)
Lipase (1)
LTR (1)
Norepinephrine (1)
NADPH (1)
NF-κB (1)
Nuclear receptor ROR-gamma (1)
P450 (1)
p53 (1)
c-Met/HGFR (1)
COX (1)
CXCR (1)
Cysteine Protease (1)
Dehydrogenase (1)
DNA polymerase iota (1)
Bradykinin Receptor (1)
Calcium Channel (1)
Caspase (1)
CDK (1)
Arachidonate 15-lipoxygenase (1)
Ataxin (1)
ACK (1)
Adrenergic Receptor (1)
Amino Acids and Derivatives (1)
Antibacterial (1)
E1/E2/E3 Enzyme (1)
ATP-dependent Clp protease proteolytic subunit (1)
Epigenetic Reader Domain (1)
ERK (1)
Estrogen/progestogen Receptor (1)
Fatty Acid Synthase (1)
Guanylate cyclase (1)
HBV (1)
HCV Protease (1)
Glutaminase kidney isoform, mitochondrial (1)
Glycoprotein hormones alpha chain (1)
TGF-beta receptor type II (1)
Thrombin (1)

化合物库信息示例

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
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