Resolved chemical identity

2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid

Deposited research ligand · no curated assay

complete_deposited_InChIKey

0 assay / association records0 preparations1 research-ligand PDB entries

Clinical / development status: Not independently curated. A chemical probe classification does not imply medicinal approval.

Identity is separate from preparation

Chemical identity

Stable identity: INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N
Full InChIKey: ISSJZCAENPGUEW-BQYQJAHWSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: EH2
External identifiers: See deposited identity and source links

Reference formula: C13H10O2S
Calculated molecular weight: 230.288
Calculated descriptors: cLogP 3.6167 · TPSA 37.3 Å² · HBD 1 · HBA 2RDKit 2025.09.3; calculations for this source identity, not experimental measurements.
Depiction validation: verified smiles full inchikey match

SMILES, InChI & complete identity record

Isomeric SMILES: c1ccc(c(c1)/C=C/c2cccs2)C(=O)O
InChI: Not curated

{
  "aliases": [
    "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid"
  ],
  "ccd_ids": [
    "EH2"
  ],
  "ccd_names": "[\"2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:ISSJZCAENPGUEW-BQYQJAHWSA-N",
  "connectivity_block": "ISSJZCAENPGUEW",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"EH2\": 0}",
  "formulae": "[\"C13 H10 O2 S\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "ISSJZCAENPGUEW-BQYQJAHWSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "c1ccc(c(c1)/C=C/c2cccs2)C(=O)O",
  "primary_name": "2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"EH2\": \"c1ccc(c(c1)/C=C/c2cccs2)C(=O)O\"}",
  "source_metadata_sha256": "{\"EH2\": \"38bdef0696d45f9d2a854f5ff0a7695f73d9d880511426153f7667a60143aeba\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/EH2"
  ]
}

Measured target and original context

Bioactivity & experimental observations

Download assay CSV

Each row is one source-specific observation. Repeated measurements of this compound are not independent compounds. Direct binding, functional displacement and cellular outcomes retain their distinct endpoints.

Preparation	Tested target & construct	Method / endpoint	Original observation	Conditions & uncertainty	Source & verification
No observations match these filters. Missing curation is not evidence of biological inactivity.

Exact deposited instances

Experimental structures

Native-core and broader Pfam proximity are distinguished from contacts elsewhere in a protein. Each action opens the actual deposited ligand instance. Geometric proximity does not supply a measured binding affinity.

Entry / ligand	Native domain & protein chain	Geometric evidence	Minimum distance	Inspect
6G24 · EH2PDB:6G24:LIG:B:EH2:401:.	NSD3 PWWP1Protein label chain A · ligand label chain B	native annotation core contactexperimentally studied ligandreported studied structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 3.4759 Å Pfam: 3.3228 Å	View deposited instance

Preparations, identities and controls remain separate

Experimental context

No measured preparation is linked to this deposited identity in the curated snapshot.

Provenance and reproducibility

Sources & downloads

https://www.rcsb.org/ligand/EH2

Download complete evidence JSON Curation methods & source receipts

Snapshot 2026-10-26 · phase5-1.0.0 · original measurements, operators, constructs and uncertainty are retained in the exports.