小分子化合物库
介绍
生物科学中央实验室高通量药物筛选平台建有小分子化合物库，涵盖约37万种化合物。化合物库划分为生物活性库(Bioactive Libraries)、类药性化合物库(Drug-like Libraries)、天然产物库(Natural Product Libraries)及靶向筛选库(Targeted and Focused Screening Libraries)四大类别，共计26种专业化合物子库。平台化合物库设计严格遵循药物化学原理，保证了分子多样性和药效团的丰富性，可满足不同类型靶点的筛选需求，为药物研发提供可靠的化学基础。该资源库适用于广谱筛选及特定靶点的精准筛选研究，能够有效支持各类药物发现项目的开展。
化合物库类型
I. 生物活性库
- Approved Drug Library-2,863 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/approved_drug_library)
Catalog No. : L1000
Quantity of 384-well plate : 9
Description : All compounds collected in this library are drugs approved by Food and Drug Administration (FDA), the European Medicine Agency (EMA), or National Medical Products Administration (NMPA), etc; An effective tool for discovering new with old drugs and new drug target identification.
List : L1000-Approved Drug Library (2,863 cpds).xlsx - Bioactive Compound Library-12,862 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/bioactive_compound_library)
Catalog No. : L4000
Quantity of 384-well plate : 41
Description : Bioactive Compound Library comprises Clinical compounds, Preclinical compounds, and Approved drugs, with known biological activities causing biological reactions in cells, tissue even whole body. All compounds have clear targets and detailed information description, which is the key point to drug research and development like drug repurposing, small molecules inducing stem cell differentiation, and target identification in mechanism interrogation.
List : L4000-Bioactive Compound Library (12,862 cpds).xlsx - 3D-Biodiversity Library-21,613 cpds
Supplier : Chemdiv (link: https://www.chemdiv.com/catalog/diversity-libraries/3d-biodiversity-library/)
Catalog No. : D8800
Quantity of 384-well plate : 68
Description : The library presents the most active compounds from 3D clustered biologically annotated chemical space. The clustering of compounds in 3D was carried out due to their shape and pharmacophore features. For each assay the most active compounds for various targets were identified. Potential targets include enzymes, membrane receptors, transcription factors, epigenetic regulators, Ion channels, transporters and other proteins. The library consists of protein inhibitors/activators and receptor agonists/antagonists. The set of bioactive compounds is characterized by lower MW for better absorption, optimal LogP values and optimal PSA for solubility.
List : D8800-3D-Biodiversity Library (21,613 cpds).xlsx - Biologically Active Compound Library-5,737 cpds
Supplier : Lifechemicals (link: https://lifechemicals.com/screening-libraries/biologically-active-compound-library)
Catalog No. : LF7400
Quantity of 384-well plate : 18
Description : The Biologically Active Compound Library includes enzyme inhibitors, receptor ligands, and ion channel regulators for different molecular targets (such as kinases, GPCRs, ion channels) and activity areas (e.g., biotechnology, epigenetics, antiviral or antibacterial research). It is aimed at screening against complex biological targets, unclassified proteins and enzymes.
List : LF7400-Biologically Active Compound Library (5,737 cpds).xlsx
Ⅱ. 类药性化合物库
- SmartTM Library-53,200 cpds
Supplier : Chemdiv (link: https://www.chemdiv.com/catalog/diversity-libraries/smarttm-library/)
Catalog No. : DO1200
Quantity of 384-well plate : 167
Description : Designed based on the targeted diversity concept and existing data, SmartTM Library screens 1.6 million compounds to obtain 53,200 drug-like small molecules using various tools, such as: virtual screening, structural biology, in vitro tests, cell-based assays and phenotype prediction. These molecules cover over 300 drug targets and are organized into five sets ("Non-human target" Set, "Natural Product inspired scaffold" Set, Single target-based Set, Recognition Motif Set, and "Special" Sets). A major benefit of the Smart Library approach is that it represents a multi-purpose diversity set, incorporated it into one single compound library for different screening goals. Those goals may include: "Difficult" targets related to study and interrogation of cellular processes; Signaling pathways and "eclectic" biological targets; protein-protein interactions and an entire selected therapeutic area.
List : DO1200-SmartTM Library (53,200 cpds).xlsx - Pre-plated Diversity Sets-50,000 cpds
Supplier : Lifechemicals (link: https://lifechemicals.com/screening-libraries/pre-plated-diversity-sets)
Catalog No. : LF1000
Quantity of 384-well plate : 157
Description : These novel screening compounds with optimal physicochemical properties are selected by dissimilarity search from the Life Chemicals HTS Compound Collection of newly synthesized molecules. They have been designed to facilitate phenotypic (cell-based) and target-based high throughput screening (HTS) efforts by providing access to a collection of structurally diverse small molecules in a convenient manner. The Pre-plated Diversity Set are ideal tools for drug discovery projects that require a wide range of chemical structure dissimilarity and quality drug-like and lead-like compounds to screen against new or validated biological targets from different classes, or where little information is available on a targeted protein structure.
List : LF1000-Pre-plated Diversity Sets (50,000 cpds).xlsx - DIVERSet-EXP Library-50,000 cpds
Supplier : Chembridge (link: https://chembridge.com/diversity-and-pre-plated-libraries/diversity-libraries/)
Catalog No. : CB1100
Quantity of 384-well plate : 157
Description : All compounds are from ChemBridge's EXPRESS-Pick Stock that includes lead-like compounds and traditional drug-like (Rule of 5) compounds. It aims to provide a diverse range of structural types and exhibit excellent drug like and lead like properties, suitable for use in various research purposes.
List : CB1100-DIVERSet-EXP Library (50,000 cpds).xlsx - Discovery Diversity Set-50,240 cpds
Supplier : Enamine (link: https://enamine.net/compound-libraries/diversity-libraries/dds-50240)
Catalog No. : EN1100
Quantity of 384-well plate : 157
Description : Use structured approach and 2D-fingerprint based sphere exclusion clustering to Design, No PAINS, only MedChem friendly compounds.
Letter of Agreement : The Enamine Compound Library is exclusively available for on-campus, non-commercial research and development purposes. For the complete Usage Agreement, including detailed operational guidelines and safety protocols, please contact: biocrfgz@hkust-gz.edu.cn.
List : EN1100-Discovery Diversity Set (50,240 cpds).xlsx
Ⅲ. 天然产物库
- Natural Product Library for HTS-4,320 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/natural%20compound%20library)
Catalog No. : L6000
Quantity of 384-well plate : 14
Description : A collection of carefully selected natural product monomers. These natural product monomers are widely sourced, structurally diverse and highly representative. They exist in natural sources extracted and purified from more than 2,900 kinds of Chinese medicinal herbs, animals and microorganisms, covering more than 500 different scaffolds and more than 1,000 target receptors, and most of the components have reached the purity of reference standards. In addition, the library also contains many rare natural products.
List : L6000-Natural Product Library for HTS (4,320 cpds).xlsx - Traditional Chinese Medicine Monomer Library-2,688 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/traditional_chinese_medicine_monomer_library)
Catalog No. : L6810
Quantity of 384-well plate : 9
Description : All come from about 800 Chinese Herbal Medicines, such as Panax natoginseng, Licorice, Angelica, Pericarpium Citri Reticulatae, Coptis chinensis, Panax ginseng, etc., containing chemical structures such as Flavonoids, Alkaloids, Terpenes, Glycosides, etc. Traditional Chinese Medicine Monomer Library is a useful tool for new drug discovery and mechanism studies in anti-cancer, anti-inflammatory, anti-bacterial, apoptosis, autophagy, etc.
List : L6810-Traditional Chinese Medicine Monomer Library (2,688 cpds).xlsx - Marine Natural Product Library-148 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/marine_natural_product_library)
Catalog No. : L6400
Quantity of 384-well plate : 1
Description : All of these are natural products derived from marine sources, including macrolides, polyether, marine terpenes, sterols, peptides, alkaloids, prostaglandins, and other structures. They can be used for preliminary screening studies.
List : L6400-Marine Natural Product Library (148 cpds).xlsx
Ⅳ. 靶向筛选库
- Kinase Inhibitor Library-2,230 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/kinase_inhibitor_library)
Catalog No. : L1600
Quantity of 384-well plate : 7
Description : A collection of kinase inhibitors and regulators, Targets include MAPK, PI3K, JAK, STAT, CDK, MEK, Insulin/IGF receptors, CaM Kinease II, PKA, JNK, PKC, RAF, EGFR, SAPK, GSK, MLCK, Src-family, IKK, PDGFR, VEGFR, etc. Kinase Inhibitor Library can be used for research in chemical genomics, pharmacological study, and drug screening for related diseases.
List : L1600-Kinase Inhibitor Library (2,230 cpds).xlsx - Epigenetics Compound Library-960 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/epigenetics_compound_library)
Catalog No. : L1200
Quantity of 384-well plate : 3
Description : A bioactive compounds collection related to epigenetic regulation, targets include HDAC, SIRT, HAT, and HMT, etc. It can be used for research in epigenetics, high throughput screening and high content screening for new drugs in epigenetic modification.
List : L1200-Epigenetics Compound Library (960 cpds).xlsx - Anti-Cancer Active Compound Library-2,439 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/anti_cancer_active_compound_library)
Catalog No. : L2160
Quantity of 384-well plate : 8
Description : A compound collection with known anti-tumor activity can be used for tumor-related research and anti-tumor drug screening. It covers various major targets including PI3K, HDAC, mTOR, CDK, Aurora Kinase, JAK, etc.
List : L2160-Anti-Cancer Active Compound Library (2,439 cpds).xlsx - Neurotransmitter Receptor Compound Library-1,513 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/neurotransmitter_receptor_compound_library)
Catalog No. : L2610
Quantity of 384-well plate : 5
Description : This compound library consists of active ligands for neurotransmitter receptors, which is ideal for screening or identifying recombinant orphan G protein-coupled receptors, target validation, secondary screening, validating new assays, and for routine pharmacological applications. Targets include 5-HT receptor, AChR, GABA receptor, dopamine receptor, opiod receptor, Ionotropic Glutamatergic receptor, Metabotropic Glutamatergic receptor, Purinergic receptor, etc.
List : L2610-Neurotransmitter Receptor Compound Library (1,513 cpds).xlsx - Neuronal Signaling Compound Library-2,011 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/neuronal_signaling_compound_library)
Catalog No. : L2600
Quantity of 384-well plate : 7
Description : A bioactive compound library of targeting CNS signaling, can be used for high throughput screening and high content screening for new drugs in neurological disorders. Targets include 5-HT receptor, AChR, Histamine receptor, dopamine receptor, Opioid receptor, etc.
List : L2600-Neuronal Signaling Compound Library (2,011 cpds).xlsx - Ion Channel Targeted Library-946 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/ion_channel_inhibitor_library)
Catalog No. : L2300
Quantity of 384-well plate : 3
Description : The Ion Channel Inhibitor Library containing bioactive compounds targeting ion channels, can be used for research in ion channel, high throughput screening and high content screening for ion channel drug discovery. Targets include potassium channel, calcium channel, sodium channel, Proton pump, etc.
List : L2300-Ion Channel Targeted Library (946 cpds).xlsx - RNA Screening Library-4,400 cpds
Supplier : Lifechemicals (link: https://lifechemicals.com/screening-libraries/targeted-and-focused-screening-libraries/rna-focused-library)
Catalog No. : LF6800
Quantity of 384-well plate : 14
Description : This comprehensive library utilizes a variety of screening methods, such as 2D structural similarity analysis and Bayesian models, to identify molecules with promising RNA-binding potential. Additionally, it rigorously filters out PAINS to ensure that only molecules with excellent drug-like properties are included. These features render the library exceptionally well-suited for the development of therapeutic agents targeting RNA-based targets.
List : LF6800-RNA Screening Library (4,400 cpds).xlsx - RNA Isosteric Trinucleotide Mimetics Library-29,000 cpds
Supplier : Chemdiv (link: https://www.chemdiv.com/catalog/focused-and-targeted-libraries/rna-isosteric-trinucleotide-mimetics-library/)
Catalog No. : DP2290
Quantity of 384-well plate : 91
Description : This unique small molecule library is tailored for targeting RNA expansion repeats. By employing sophisticated methods such as the simulation of trinucleotide 3D structures and 3D pharmacophore modeling, it identifies structurally novel and potentially active compounds. These molecules are particularly well-suited for investigating various neurological functions and neuromuscular diseases.
List : DP2290-RNA Isosteric Trinucleotide Mimetics Library (29,000 cpds).xlsx - RNA Library-15,520 cpds
Supplier : Enamine (link: https://enamine.net/compound-libraries/targeted-libraries/rna)
Catalog No. : EN3900
Quantity of 384-well plate : 49
Description : This library focused on investigating three main types of interactions of small molecules with RNA secondary structures and 3D fold of tRNAs, and mRNAs (avoiding direct targeting of RNA helix and intercalation) with virtual screening of available structures of G-quadruplex and Riboswitches.
Letter of Agreement : The Enamine Compound Library is exclusively available for on-campus, non-commercial research and development purposes. For the complete Usage Agreement, including detailed operational guidelines and safety protocols, please contact: biocrfgz@hkust-gz.edu.cn.
List : EN3900-RNA Library (15,520 cpds).xlsx - Nucleoside Mimetics Library-2,600 cpds
Supplier : Chemdiv (link: https://www.chemdiv.com/catalog/focused-and-targeted-libraries/nucleoside-mimetics-library/)
Catalog No. : DD3500
Quantity of 384-well plate : 9
Description : By building upon the fundamental nucleoside structure, we have carefully designed and synthesized a wide range of nucleoside analogs. These analogs were subsequently refined by removing unfavorable structures using REOS (Rapid Elimination of Swill) and MedChem filters, culminating in a curated collection of nucleoside mimics. This nucleoside mimic library is an essential tool for advancing research into nucleoside-based antiviral and anticancer drugs.
List : DD3500-Nucleoside Mimetics Library (2,600 cpds).xlsx - Central Nervous System MPO Library-30,000 cpds
Supplier : Chemdiv (link: https://www.chemdiv.com/catalog/focused-and-targeted-libraries/cns-mpo-library/)
Catalog No. : DP2250
Quantity of 384-well plate : 94
Description : The Central Nervous System Multi-Parameter Optimization (CNS MPO) is a robust scoring tool developed to evaluate the potential of small molecule compounds in the context of neurological disease drug discovery. Compounds scoring 4 or higher are generally considered to have strong potential as CNS therapeutic agents. The CNS MPO library comprises compounds that meet this threshold score and are further selected for their favorable medicinal chemistry properties, chemical diversity, and novel structures. This curated library is an invaluable resource for advancing research into neurological diseases.
List : DP2250-Central Nervous System MPO Library (30,000 cpds).xlsx - Ion Channel Focused Library (Fingerprint Similarity)-1,293 cpds
Supplier : Lifechemicals (link: https://lifechemicals.com/screening-libraries/targeted-and-focused-screening-libraries/ion-channel-screening-libraries/ion-channel-focused-library-(fingerprint-similarity))
Catalog No. : LF9700
Quantity of 384-well plate : 5
Description : This library is developed based on a dataset of ion channel-related active molecules from the ChEMBL database. It uses 2D molecular fingerprints with a Tanimoto similarity threshold of ≥0.85 for conducting similarity searches. The compounds are then filtered for chemical diversity and drug-likeness, followed by additional refinement steps to exclude PAINS, reactive structures, and undesirable functional groups. The final collection includes only structurally diverse, drug-like, and novel compounds. This meticulously curated library serves as an optimal starting point for ion channel research.
List : LF9700-Ion Channel Focused Library (Fingerprint Similarity) (1,293 cpds).xlsx - GPCR Compound Library-1,633 cpds
Supplier : Targetmol (link: https://www.targetmol.com/compound-library/gpcr_compound_library)
Catalog No. : L1500
Quantity of 384-well plate : 6
Description : A collection of bioactive small molecules associated with GPCRs (G protein-coupled receptors). The GPCR-targeted molecule library includes a wide range of small molecules related to various receptors, such as 5-HT receptors, dopamine receptors, opioid receptors, adrenergic receptors, cannabinoid receptors, mGluRs, and ETA receptors. This library is suitable for GPCR-targeted drug development, GPCR-related scientific research, and drug screening.
List : L1500-GPCR Compound Library (1,633 cpds).xlsx - GPCR Focused Screening Library by 2D Similarity-2,170 cpds
Supplier : Lifechemicals (link: https://lifechemicals.com/screening-libraries/targeted-and-focused-screening-libraries/gpcr-screening-libraries/gpcr-2d-similarity-focused-library)
Catalog No. : LF3100
Quantity of 384-well plate : 7
Description : This library is developed using publicly accessible structural and activity data of GPCR-targeted compounds. By utilizing known GPCR allosteric modulators as references, potential GPCR modulators are identified through similarity searches with a Tanimoto similarity index of ≥0.8. This curated library serves as a valuable resource for GPCR-targeted drug development.
List : LF3100-GPCR Focused Screening Library by 2D Similarity (2,170 cpds).xlsx - Epitranscriptome Focused Small Molecule Library-21,000 cpds
Supplier : Chemdiv (link: https://www.chemdiv.com/catalog/focused-and-targeted-libraries/epitranscriptome-focused-small-molecule-library/)
Catalog No. : DP2190
Quantity of 384-well plate : 66
Description : This library is developed through the analysis and integration of findings from multiple research studies. It employs a multi-step virtual screening approach to identify high-potential small molecules and screen for potentially active compounds. These candidates are further refined using stringent medicinal chemistry filters to eliminate undesirable molecules. The resulting curated library is a robust tool for advancing research in epitranscriptomics, the immune system, and central nervous system (CNS) diseases.
List : DP2190-Epitranscriptome Focused Small Molecule Library (21,000 cpds).xlsx