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).
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Ligand families
24,642Navigate 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 (where available) 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 (where available) to assemble or screen PROTAC designs, with clear identifiers for efficient selection.
By Signaling Pathways
102,635Explore 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)
19,700Find 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 (where available)—to build screening and validation sets.
By Disease (DOID)
8,782Shop 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.
Popular Products
- Acetyl-D-phenylalanine methyl esterCAS: 21156-62-7 Formula: C12H15NO3 Molecular Weight: 221.25● In Stock — US warehouse, ships to EU* Item #: A354435View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- methyl (2R)-2-acetamido-3-phenylpropanoate
- SMILES
- CC(=O)NC(CC1=CC=CC=C1)C(=O)OC
- InChIKey
- IKGHIFGXPVLPFD-LLVKDONJSA-N
- InChI
- 1S/C12H15NO3/c1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,14)/t11-/m1/s1
- Synonyms
- N-Acetyl-L-phenylalanine methyl ester
- DecoyinineSolid ≥99%● In Stock — US warehouse, ships to EU* Item #: D302707View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylideneoxolane-3,4-diol
- SMILES
- C=C1C(C(C(O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O
- InChIKey
- UZSSGAOAYPICBZ-SOCHQFKDSA-N
- InChI
- 1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1
- Synonyms
- (2R,3R,4S)-2-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methylene-tetrahydrofuran-3,4-diol | AS-56364 | CCG-208190 | NCG...
- Dapagliflozin propanediol hydrate, Sodium/glucose cotransporter 2 inhibitorCAS: 960404-48-2 EC Number: 811-335-4 PubChem CID: 24906252 Formula: C24H35ClO9 Molecular Weight: 502.98● In Stock — US warehouse, ships to EU* Item #: D305035View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-propane-1,2-diol;hydrate
- SMILES
- CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl.CC(CO)O.O
- InChIKey
- GOADIQFWSVMMRJ-UPGAGZFNSA-N
- InChI
- show more
- Synonyms
- AKOS027250601 | BMS-512148 (2S)-1,2-propanediol, hydrate | DAPAGLIFLOZIN PROPANEDIOL COMPONENT OF XIGDUO | (2S,3R,4R,...
- Fumaric acid● In Stock — Germany Item #: F110742View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (E)-but-2-enedioic acid
- SMILES
- C(=CC(=O)O)C(=O)O
- InChIKey
- VZCYOOQTPOCHFL-OWOJBTEDSA-N
- InChI
- 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
- Synonyms
- Butenedioic acid, (E)- | CAS-110-17-8 | HSDB 710 | trans-but-2-enedioic acid | FUMARIC ACID (USP IMPURITY) | trans-2-...
- Acetophenazine-d4 Dimaleate, Dopamine D2 receptor antagonist◐ .Made to order · 8–12 wks Item #: A353487View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (Z)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
- SMILES
- CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
- InChIKey
- NUKVZKPNSKJGBK-SPIKMXEPSA-N
- InChI
- show more
- Synonyms
- CAS-5714-00-1 | Ethanone, 1-(10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)-10H-phenothiazin-2-yl)-, (Z)-2-butenedio...
- Dapiprazole hydrochloride, Alpha-1a adrenergic receptor antagonist● In Stock — US warehouse, ships to EU* Item #: D275147View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 3-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
- SMILES
- CC1=CC=CC=C1N2CCN(CC2)CCC3=NN=C4N3CCCC4.Cl
- InChIKey
- ZIODNPFQZIHCOE-UHFFFAOYSA-N
- InChI
- 1S/C19H27N5.ClH/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19;/h2-3,6-7H,4-5,8-15H2,1H3;1H
- Synonyms
- AKOS000119855 | CAS-72822-13-0 | DAPIPRAZOLE HYDROCHLORIDE [ORANGE BOOK] | DAPIPRAZOLE HYDROCHLORIDE [MART.] | 3-(2-(...
- Dapivirine (TMC120), Reverse transcriptase inhibitorSolid ≥98%● In Stock — US warehouse, ships to EU* Item #: D129795View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzonitrile
- SMILES
- CC1=CC(=C(C(=C1)C)NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
- InChIKey
- ILAYIAGXTHKHNT-UHFFFAOYSA-N
- InChI
- 1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
- Synonyms
- TMC120-R147681 | DAPIVIRINE,4-[[4-(2,4,6-TRIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL]AMINO]BENZONITRILE | 4-[[4-(2,4,6-trime...
- Dacomitinib (PF299804, PF299), Receptor protein-tyrosine kinase erbB-4 inhibitorCAS: 1110813-31-4 Formula: C24H25ClFN5O2 Molecular Weight: 469.94● In Stock — US warehouse, ships to EU* Item #: D129347View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
- SMILES
- COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)C=CCN4CCCCC4
- InChIKey
- LVXJQMNHJWSHET-AATRIKPKSA-N
- InChI
- show more
- Synonyms
- PF299804 | PF299 | AM83538 | dacomitinibum | Q17130597 | MLS006011275 | (2E)-N-(4-((3-CHLORO-4-FLUOROPHENYL)AMINO)-7-...
- TC-S 7009● In Stock — US warehouse, ships to EU* Item #: T286573View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
- SMILES
- C1=CC2=NON=C2C(=C1NC3=CC(=CC(=C3)Cl)F)[N+](=O)[O-]
- InChIKey
- CDQUJZKBRAFWNG-UHFFFAOYSA-N
- InChI
- 1S/C12H6ClFN4O3/c13-6-3-7(14)5-8(4-6)15-10-2-1-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
- Synonyms
- MS-24479 | AKOS040742689 | Q27451504 | HIF-2 inhibitor 2 | TC-S 7009 | 4ghi | HIF-2 ANTAGONIST 2 | 2,1,3-Benzoxadiazo...
- ID 8● In Stock — US warehouse, ships to EU* Item #: I287101View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
- SMILES
- CC1=C(C2=C(N1C3=CC=C(C=C3)OC)C=C(C=C2)O)[N+](=O)[O-]
- InChIKey
- VVZNWYXIOADGSW-UHFFFAOYSA-N
- InChI
- 1S/C16H14N2O4/c1-10-16(18(20)21)14-8-5-12(19)9-15(14)17(10)11-3-6-13(22-2)7-4-11/h3-9,19H,1-2H3
- Synonyms
- BCP27795 | ID-8 | VVZNWYXIOADGSW-UHFFFAOYSA-N | 1H-Indol-6-ol, 1-(4-methoxyphenyl)-2-methyl-3-nitro- | AKOS000558433 ...
- IEM 1925 dihydrobromide● In Stock — US warehouse, ships to EU* Item #: I288059View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- N'-(1-phenylcyclohexyl)pentane-1,5-diamine;dihydrobromide
- SMILES
- C1CCC(CC1)(C2=CC=CC=C2)NCCCCCN.Br.Br
- InChIKey
- ZCYUSVRXEKAQSL-UHFFFAOYSA-N
- InChI
- 1S/C17H28N2.2BrH/c18-14-8-3-9-15-19-17(12-6-2-7-13-17)16-10-4-1-5-11-16;;/h1,4-5,10-11,19H,2-3,6-9,12-15,18H2;2*1H
- Synonyms
- N-(1-Phenylcyclohexyl)-1,5-pentanediamine dihydrobromide
- Acetyl-L-isoleucine amideCAS: 56711-06-9 Formula: C8H16N2O2 Molecular Weight: 172.22● In Stock — US warehouse, ships to EU* Item #: A354405View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (2S,3S)-2-acetamido-3-methylpentanamide
- SMILES
- CCC(C)C(C(=O)N)NC(=O)C
- InChIKey
- WFBXRBMLCXMBBM-FSPLSTOPSA-N
- InChI
- 1S/C8H16N2O2/c1-4-5(2)7(8(9)12)10-6(3)11/h5,7H,4H2,1-3H3,(H2,9,12)(H,10,11)/t5-,7-/m0/s1
- Synonyms
- Pentanamide,2-(acetylamino)-3-methyl-,(2S,3S)- | 2-[[(1-ETH-1-YNYLBUT-2-ENYL)OXY]CARBONYL]BENZOICACID | FD21826 | Ace...
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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.