Chemistry databases your AI assistant can search
Chemists need structures, properties, bioactivity and safety data, and the open databases that hold them are excellent but scattered. Kahubi connects to PubChem for compounds and GHS safety data, ChEMBL for measured bioactivity, ChEBI for precise chemical classification, Rhea for balanced biochemical reactions, the Crystallography Open Database for crystal structures, and OPSIN, which turns a systematic IUPAC name into a structure even for compounds no database lists yet.
Answers cite CIDs, ChEMBL ids, ChEBI ids, Rhea ids and COD numbers, which makes it straightforward to write a safety paragraph, check a name against its structure or find the measured potency of a compound with the paper it came from.
6 sources you can connect
- PubChemCompound identity, properties, similarity and substructure search, GHS safety data, from 119M compounds.Hosted by Kahubi
- ChEMBL (bioactivity)Drug-like molecules with measured bioactivities, targets and mechanisms of action, curated by EMBL-EBI.Hosted by Kahubi
- ChEBI (chemical ontology)Curated dictionary of chemical entities: definitions, classes, roles and synonyms.Hosted by Kahubi
- OPSIN (name to structure)Turns a systematic IUPAC name into a structure by rule, also for compounds no database lists.Hosted by Kahubi
- Crystallography Open DatabaseOver 500,000 open-access crystal structures: organic, inorganic, metal-organic and minerals.Hosted by Kahubi
- Rhea (biochemical reactions)Expert-curated, balanced biochemical reactions linked to enzymes and ChEBI compounds.Hosted by Kahubi
Questions researchers ask these sources
“Find compounds similar to ibuprofen and compare their logP and molecular weight.”
Analogues from a PubChem similarity search, each with SMILES, computed properties and its PubChem link.
PubChem“What are the most potent measured activities of celecoxib, and against which targets?”
IC50 and Ki values with target, organism, assay description and the source paper.
ChEMBL“Give me the ChEBI definition of resveratrol and the classes it belongs to.”
The ChEBI id, definition, IUPAC name and synonyms, then its parent classes up the ontology.
ChEBI“Convert 2-(4-isobutylphenyl)propanoic acid to SMILES and an InChIKey.”
The structure derived from the name itself, as SMILES, InChI and InChIKey.
OPSIN“Which crystal structures of paracetamol polymorphs are openly available, and in which space groups?”
COD entries with space group, unit cell, temperature, the publishing paper and a CIF link.
Crystallography Open Database“Which reactions does lactate dehydrogenase catalyse, as balanced equations?”
Rhea reactions with id, balanced equation, EC number and participant ChEBI ids.
Rhea
Frequently asked questions
Can it handle compounds I synthesised myself?
Where does the safety information come from?
Does it draw chemical structures?
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