Explore small molecules, screening libraries, and tool compounds for discovery research. Browse by target, pathway, or ligand family to quickly find inhibitors, agonists, and chemical probes, with searchable structure/CAS data and supporting documents (SDS/COA where available).
Targets & Pathways
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Ready-to-screen compound libraries and focused sets for hit discovery. Browse libraries by target class, pathway, scaffold, or application, and review size, format, and compound information to build screening panels.Customize Your Screening Library to choose compounds, format, and volume, and we’ll prepare a ready-to-use set for you.Customize Your Screening Library
Ligand families
24,635Navigate small molecules by ligand family or scaffold to build focused sets and explore structure–activity relationships. This category groups related chemotypes, helping you select analogs, fragments, and tool molecules for discovery research.
ADC-focused building blocks and tools to support antibody–drug conjugate research. Explore payloads, linkers, conjugation reagents, and related small-molecule components for designing and evaluating ADC constructs.
PROTAC
2,814PROTAC and targeted protein degradation tools for discovery research. Browse degrader-related ligands, linkers, and building blocks to assemble or screen PROTAC designs, with clear identifiers for efficient selection.
By Signaling Pathways
102,620Explore pathway-focused tool compounds to study and modulate key signaling cascades. Browse small molecules grouped by signaling pathway to support mechanism studies, phenotypic assays, and target validation, with clear identifiers for fast searching.
By Target (DTO)
19,695Find bioactive small molecules organized by protein target (DTO). Quickly locate tool compounds for specific targets and compare identifiers such as structure, CAS, and synonyms—plus supporting documents —to build screening and validation sets.
By Disease (DOID)
8,779Shop small molecules and tool compounds organized by disease area (DOID). Discover chemical probes, libraries, and related products mapped to therapeutic areas to help assemble compound sets for screening, pathway exploration, and model studies.
Products
- 4-Octyl ItaconateCAS: 3133-16-2 Formula: C13H22O4 Molecular Weight: 242.3110mM in DMSO● In Stock — US Item #: O423232View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-methylidene-4-octoxy-4-oxobutanoic acid
- SMILES
- CCCCCCCCOC(=O)CC(=C)C(=O)O
- InChIKey
- KBASUIDPDITQHT-UHFFFAOYSA-N
- InChI
- 1S/C13H22O4/c1-3-4-5-6-7-8-9-17-12(14)10-11(2)13(15)16/h2-10H2,1H3,(H,15,16)
- Synonyms
- β-Monooctyl itaconate, 3-[(Octan-4-yloxy)carbonyl]but-3-enoate, 4-Octyl methylenesuccinate, n-Octyl 3-carboxy-3-buten...
- 4-Nitrophenylglyoxal hydrateCAS: 4996-22-9 Formula: C8H7NO5 Molecular Weight: 197.15● In Stock — US Item #: N303817View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2,2-dihydroxy-1-(4-nitrophenyl)ethanone
- SMILES
- C1=CC(=CC=C1C(=O)C(O)O)[N+](=O)[O-]
- InChIKey
- DUGSDYIJZMWGNA-UHFFFAOYSA-N
- InChI
- 1S/C8H7NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4,8,11-12H
- Synonyms
- DTXSID90964480 | NSC131639 | NSC-131639 | 2,2-dihydroxy-1-(4-nitrophenyl)ethanone | DS-3473 | AKOS002787563 | A827906...
- 4-NitrophenylacetoneCAS: 5332-96-7 Formula: C9H9NO3 Molecular Weight: 179.17Solid ≥97%● In Stock — US Item #: N335620View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 1-(4-nitrophenyl)propan-2-one
- SMILES
- CC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
- InChIKey
- GEWWCWZGHNIUBW-UHFFFAOYSA-N
- InChI
- 1S/C9H9NO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
- Synonyms
- SCHEMBL43494 | SY226853 | 2-Propanone, 1-(4-nitrophenyl)- | DTXSID60277054 | p-nitrophenylacetone | 4-Nitrophenylacet...
- 4-Nitrophenyloxamic acidCAS: 103-94-6 Formula: C8H6N2O5 Molecular Weight: 210.15● In Stock — US Item #: N336020View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-(4-nitroanilino)-2-oxoacetic acid
- SMILES
- C1=CC(=CC=C1NC(=O)C(=O)O)[N+](=O)[O-]
- InChIKey
- ZEJKSYPGUAUQKW-UHFFFAOYSA-N
- InChI
- 1S/C8H6N2O5/c11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h1-4H,(H,9,11)(H,12,13)
- Synonyms
- (4-nitroanilino)(oxo)acetic acid | DTXSID6059285 | NSC57783 | NSC-57783 | Oxalyl-p-nitroaniline | AS-65253 | NSC 5778...
- 4-Oxo-3-p-tolyl-10-oxa-3-aza-tricyclo[5.2.1.0(1,5)]dec-8-ene-6-carboxylic acidCAS: 14261-91-7 Formula: C16H15NO4 Molecular Weight: 285.3● In Stock — US Item #: O335587View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
- SMILES
- CC1=CC=C(C=C1)N2CC34C=CC(O3)C(C4C2=O)C(=O)O
- InChIKey
- KUFKGDZHWPMXNX-UHFFFAOYSA-N
- InChI
- 1S/C16H15NO4/c1-9-2-4-10(5-3-9)17-8-16-7-6-11(21-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)
- 4-Pentynoic Acid Methyl Ester● In Stock — US Item #: P331732View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- methyl pent-4-ynoate
- SMILES
- COC(=O)CCC#C
- InChIKey
- WCSNOLUUFIWIHY-UHFFFAOYSA-N
- InChI
- 1S/C6H8O2/c1-3-4-5-6(7)8-2/h1H,4-5H2,2H3
- Synonyms
- MFCD12025043 | AKOS017343522 | MS-20481 | SCHEMBL363440 | methyl pent-4-ynoate | pent-4-ynoic acid methyl ester | 4-p...
- 4-Oxo-4-pyridin-3-yl-butyric acidCAS: 4192-31-8 Formula: C9H9NO3 Molecular Weight: 179.17● In Stock — US Item #: O381534View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-oxo-4-pyridin-3-ylbutanoic acid
- SMILES
- C1=CC(=CN=C1)C(=O)CCC(=O)O
- InChIKey
- JGSUNMCABQUBOY-UHFFFAOYSA-N
- InChI
- 1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
- Synonyms
- 4-oxo-4-(3-pyridyl)butanoic acid | 4-oxo-4-pyridin-3-ylbutanoic acid | 4-Oxo-4-(3-pyridyl)butyric acid | gamma-Oxo-3-...
- 4-Phenyl-quinolin-2-ol◐ .Made to order · 8–12 wks Item #: P335616View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-phenyl-1H-quinolin-2-one
- SMILES
- C1=CC=C(C=C1)C2=CC(=O)NC3=CC=CC=C32
- InChIKey
- QKQNVNSIRYIHDD-UHFFFAOYSA-N
- InChI
- 1S/C15H11NO/c17-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-10H,(H,16,17)
- Synonyms
- MixCom1_000330 | Oprea1_415923 | SR-01000082043 | Z56930796 | SMR000063002 | 4-phenyl-2-quinolinol | Maybridge1_00017...
- 4-Phenylpiperidine-4-carboxylic acid p-methylbenzenesulfonateCAS: 83949-32-0 Formula: C12H15NO2·C7H8O3SSolid ≥95%● In Stock — US Item #: P333904View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-methylbenzenesulfonic acid;4-phenylpiperidine-4-carboxylic acid
- SMILES
- CC1=CC=C(C=C1)S(=O)(=O)O.C1CNCCC1(C2=CC=CC=C2)C(=O)O
- InChIKey
- NQLZTDKDXBKUGY-UHFFFAOYSA-N
- InChI
- 1S/C12H15NO2.C7H8O3S/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,13H,6-9H2,(H,14,15);2-5H,1H3,(H,8,9,10)
- Synonyms
- KL-0021 | 4-methylbenzenesulfonic acid;4-phenylpiperidine-4-carboxylic acid | 4-phenyl-4-piperidinecarboxylic acid 4-...
- 4-Phenylsulfanyl-butyric acidSolid ≥97%● In Stock — US Item #: P335226View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-phenylsulfanylbutanoic acid
- SMILES
- C1=CC=C(C=C1)SCCCC(=O)O
- InChIKey
- HHZVQLOVHIDMBD-UHFFFAOYSA-N
- InChI
- 1S/C10H12O2S/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
- Synonyms
- CCG-38143 | NSC-115787 | SCHEMBL1932191 | STL286681 | HMS1365N05 | 4-Phenylsulfanylbutyric acid | 4-phenylsulfanyl-bu...
- 4-Pyridylmercapto acetyl chloride hydrochloride◐ .Made to order · 8–12 wks Item #: P331720View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-pyridin-4-ylsulfanylacetyl chloride;hydrochloride
- SMILES
- C1=CN=CC=C1SCC(=O)Cl.Cl
- InChIKey
- ONINFWNBKWMUCA-UHFFFAOYSA-N
- InChI
- 1S/C7H6ClNOS.ClH/c8-7(10)5-11-6-1-3-9-4-2-6;/h1-4H,5H2;1H
- Synonyms
- 4-PYRIDYLMERCAPTO ACETYL CHLORIDE HCL | 4-Pyridylmercaptoacetyl chloride hydrochloride | 4-pyridylmercapto acetyl chl...
- 4-PyridineacetamideSolid ≥97%● In Stock — US Item #: P334774View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-pyridin-4-ylacetamide
- SMILES
- C1=CN=CC=C1CC(=O)N
- InChIKey
- YEALAJQPOVKTOH-UHFFFAOYSA-N
- InChI
- 1S/C7H8N2O/c8-7(10)5-6-1-3-9-4-2-6/h1-4H,5H2,(H2,8,10)
- Synonyms
- 2-(pyridin-4-yl)acetamide | pyridine-4-acetamide | 2-pyridin-4-ylacetamide
![4-Oxo-3-p-tolyl-10-oxa-3-aza-tricyclo[5.2.1.0(1,5)]dec-8-ene-6-carboxylic acid - ≥95% CAS No(14261-91-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/6360e336b2a70951114dbd37294096ee/O/3/O335587.png)
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Frequently Asked Questions
What does the By Target/Pathway/Disease listing cover?
It groups compounds associated with targets in By Target/Pathway/Disease, organised so you can move from the pathway to an individual target and then to a specific chemotype. Each entry carries structure, CAS number, and reported activity.
How is By Target/Pathway/Disease organised?
By Target/Pathway/Disease is broken down into Compound Libraries, PROTACs, molecular glues and other degraders and Antibody-drug Conjugates(ADC). Compounds acting on more than one node appear under each relevant target.
How do I choose compounds for By Target/Pathway/Disease research?
For By Target/Pathway/Disease, pick a well-characterised reference compound for the node you want to perturb, and pair it with a structurally unrelated compound hitting the same target — that is the cleanest way to separate pathway effects from off-target ones. Check potency, selectivity, and cell permeability against your assay format. All products are supplied for professional research and development use only, and are not for use in humans, animals, diagnostics, or therapy.
How do I find a specific compound within By Target/Pathway/Disease?
Search By Target/Pathway/Disease by compound name, CAS number, or SMILES, or drill down through the target listing. Unlisted compounds and bulk quantities: [email protected]. We supply verified businesses, research institutions, universities, and government agencies.