Resolved chemical identity

~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide

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:DEWAWAOVHSEUOF-UHFFFAOYSA-N
Full InChIKey: DEWAWAOVHSEUOF-UHFFFAOYSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1J20
External identifiers: See deposited identity and source links

Reference formula: C35H36N4O6
Calculated molecular weight: 608.695
Calculated descriptors: cLogP 4.9402 · TPSA 128.28 Å² · HBD 3 · HBA 6RDKit 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: c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO
InChI: Not curated

{
  "aliases": [
    "~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide"
  ],
  "ccd_ids": [
    "A1J20"
  ],
  "ccd_names": "[\"~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:DEWAWAOVHSEUOF-UHFFFAOYSA-N",
  "connectivity_block": "DEWAWAOVHSEUOF",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1J20\": 0}",
  "formulae": "[\"C35 H36 N4 O6\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "DEWAWAOVHSEUOF-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO",
  "primary_name": "~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1J20\": \"c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO\"}",
  "source_metadata_sha256": "{\"A1J20\": \"0b7e8104b0c486be163b88aa711620216c4fca41ddbf47ec089e955a05ce88d5\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1J20"
  ]
}

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
29HG · A1J20PDB:29HG:LIG:F:A1J20:1401:.	NSD2 PWWP1Protein label chain B · ligand label chain F	native annotation core contactexperimentally studied degraderreported degrader structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.7096 Å Pfam: 2.7096 Å	View deposited instance
29HG · A1J20PDB:29HG:LIG:F:A1J20:1401:.	NSD2 PWWP2Protein label chain B · ligand label chain F	noncore contact in multidomain chainexperimentally studied degraderreported degrader structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: — Å Pfam: — Å	View deposited instance
29HH · A1J20PDB:29HH:LIG:H:A1J20:501:.	NSD2 PWWP1Protein label chain B · ligand label chain H	native annotation core contactexperimentally studied degraderreported degrader structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 2.6632 Å Pfam: 2.6632 Å	View deposited instance
29HH · A1J20PDB:29HH:LIG:H:A1J20:501:.	NSD2 PWWP2Protein label chain B · ligand label chain H	noncore contact in multidomain chainexperimentally studied degraderreported degrader structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: — Å Pfam: — 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/A1J20

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.