Resolved chemical identity

1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione

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:LDKYLKMCPUFNTL-PJTQZDKOSA-N
Full InChIKey: LDKYLKMCPUFNTL-PJTQZDKOSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: A1CSQ
External identifiers: See deposited identity and source links

Reference formula: C39H49Cl2FN6O5
Calculated molecular weight: 771.762
Calculated descriptors: cLogP 5.5638 · TPSA 114.53 Å² · HBD 2 · HBA 7RDKit 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: Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC5)CC[C@@H]6[C@@H](OCC(=O)N6)c7cc(c(c(c7)Cl)F)Cl)CC3
InChI: Not curated

{
  "aliases": [
    "1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione"
  ],
  "ccd_ids": [
    "A1CSQ"
  ],
  "ccd_names": "[\"1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:LDKYLKMCPUFNTL-PJTQZDKOSA-N",
  "connectivity_block": "LDKYLKMCPUFNTL",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"A1CSQ\": 0}",
  "formulae": "[\"C39 H49 Cl2 F N6 O5\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "LDKYLKMCPUFNTL-PJTQZDKOSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC5)CC[C@@H]6[C@@H](OCC(=O)N6)c7cc(c(c(c7)Cl)F)Cl)CC3",
  "primary_name": "1-(5-{9-[(4-{2-[(2S,3R)-2-(3,5-dichloro-4-fluorophenyl)-5-oxomorpholin-3-yl]ethyl}piperazin-1-yl)methyl]-3-azaspiro[5.5]undecane-3-carbonyl}-2-methylphenyl)-1,3-diazinane-2,4-dione",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"A1CSQ\": \"Cc1ccc(cc1N2CCC(=O)NC2=O)C(=O)N3CCC4(CCC(CC4)CN5CCN(CC5)CC[C@@H]6[C@@H](OCC(=O)N6)c7cc(c(c(c7)Cl)F)Cl)CC3\"}",
  "source_metadata_sha256": "{\"A1CSQ\": \"b75d4250ea6f12583bb5c9f1ae38ef5843b98989d47fc8726d05e1d5c211c869\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/A1CSQ"
  ]
}

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
9Y61 · A1CSQPDB:9Y61:LIG:C:A1CSQ:4000:.	NSD2 PWWP1Protein label chain A · ligand label chain C	native annotation core contactexperimentally studied degraderreported degrader structural ligand · research ligand. Deposited geometry is not solution affinity.	Core: 3.0811 Å Pfam: 2.8979 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/A1CSQ

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.