Resolved chemical identity

isoquinoline-3-carboxylic acid

Deposited research ligand · no curated assay

complete_deposited_InChIKey

0 assay / association records0 preparations2 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:KVMMIDQDXZOPAB-UHFFFAOYSA-N
Full InChIKey: KVMMIDQDXZOPAB-UHFFFAOYSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: 4K8
External identifiers: See deposited identity and source links

Reference formula: C10H7NO2
Calculated molecular weight: 173.171
Calculated descriptors: cLogP 1.933 · TPSA 50.19 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: c1ccc2cnc(cc2c1)C(=O)O
InChI: Not curated

{
  "aliases": [
    "isoquinoline-3-carboxylic acid"
  ],
  "ccd_ids": [
    "4K8"
  ],
  "ccd_names": "[\"isoquinoline-3-carboxylic acid\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:KVMMIDQDXZOPAB-UHFFFAOYSA-N",
  "connectivity_block": "KVMMIDQDXZOPAB",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"4K8\": 0}",
  "formulae": "[\"C10 H7 N O2\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "KVMMIDQDXZOPAB-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "c1ccc2cnc(cc2c1)C(=O)O",
  "primary_name": "isoquinoline-3-carboxylic acid",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"4K8\": \"c1ccc2cnc(cc2c1)C(=O)O\"}",
  "source_metadata_sha256": "{\"4K8\": \"8a1d4bd5795994439627bbd2c8fb4a9203e41cdc0f96acf933e70083c05dde1a\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/4K8"
  ]
}

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
4Z02 · 4K8PDB:4Z02:LIG:C:4K8:1101:.	BRD1 PWWP1Protein label chain A · ligand label chain C	native annotation core contactexperimentally deposited liganddeposited research ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.8896 Å Pfam: 2.8896 Å	View deposited instance
4Z02 · 4K8PDB:4Z02:LIG:L:4K8:1101:.	BRD1 PWWP1Protein label chain B · ligand label chain L	native annotation core contactexperimentally deposited liganddeposited research ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.9126 Å Pfam: 2.9126 Å	View deposited instance
5C6S · 4K8PDB:5C6S:LIG:B:4K8:1301:.	BRPF1 PWWP1Protein label chain A · ligand label chain B	native annotation core contactexperimentally deposited liganddeposited research ligand · research ligand. Deposited geometry is not solution affinity.	Core: 3.1091 Å Pfam: 3.1091 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/4K8

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.