Resolved chemical identity

UNC7096

Studied · no deposited PWWP research ligand

Neutral parent/reference identity shown separately from the experimentally assayed preparation; salt, solvent and lot composition not independently established.

NSD2 PWWP1

1 assay / association records1 preparations0 research-ligand PDB entries

No deposited PWWP research-ligand geometry is classified for this preparation in the selected release. Deposition of a buffer/ion is not binding evidence.

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:JXTDBIVBSAFNBJ-PLCURSASSA-N
Full InChIKey: JXTDBIVBSAFNBJ-PLCURSASSA-N
Source identity status: resolved reference identity
Deposited CCD identifiers: No exact CCD mapping curated
External identifiers: PubChem CID: 156587158

Reference formula: C61H87N7O18S
Calculated molecular weight: 1238.465
Calculated descriptors: cLogP 3.829 · TPSA 288.6 Å² · HBD 6 · HBA 19RDKit 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: C1CC1N(CC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C(=O)C6=CC7=C(C=C6)NC(=O)CO7
InChI: InChI=1S/C61H87N7O18S/c69-55(4-2-1-3-54-57-52(44-87-54)66-61(74)67-57)62-17-19-75-21-23-77-25-27-79-29-31-81-33-35-83-37-39-85-40-38-84-36-34-82-32-30-80-28-26-78-24-22-76-20-18-63-58(71)46-9-12-49(13-10-46)64-59(72)47-7-5-45(6-8-47)42-68(50-14-15-50)60(73)48-11-16-51-53(41-48)86-43-56(70)65-51/h5-13,16,41,50,52,54,57H,1-4,14-15,17-40,42-44H2,(H,62,69)(H,63,71)(H,64,72)(H,65,70)(H2,66,67,74)/t52-,54-,57-/m0/s1

{
  "aliases": [],
  "bound_pose": false,
  "canonical_smiles": "C1CC1N(CC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)C(=O)C6=CC7=C(C=C6)NC(=O)CO7",
  "ccd_ids": [],
  "chemical_id": "INCHIKEY:JXTDBIVBSAFNBJ-PLCURSASSA-N",
  "clinical_status": "not independently assessed",
  "curation_version": "phase5-1.0.0",
  "external_identifiers": {
    "PubChem CID": "156587158"
  },
  "identity_status": "resolved_reference_identity",
  "identity_verification": "PubChem full stereochemical identity for named biotin-affinity reagent; original primary paper confirms name, affinity-reagent structure class and NSD2 assay",
  "inchi": "InChI=1S/C61H87N7O18S/c69-55(4-2-1-3-54-57-52(44-87-54)66-61(74)67-57)62-17-19-75-21-23-77-25-27-79-29-31-81-33-35-83-37-39-85-40-38-84-36-34-82-32-30-80-28-26-78-24-22-76-20-18-63-58(71)46-9-12-49(13-10-46)64-59(72)47-7-5-45(6-8-47)42-68(50-14-15-50)60(73)48-11-16-51-53(41-48)86-43-56(70)65-51/h5-13,16,41,50,52,54,57H,1-4,14-15,17-40,42-44H2,(H,62,69)(H,63,71)(H,64,72)(H,65,70)(H2,66,67,74)/t52-,54-,57-/m0/s1",
  "inchikey": "JXTDBIVBSAFNBJ-PLCURSASSA-N",
  "isomeric_smiles": "C1CC1N(CC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C(=O)C6=CC7=C(C=C6)NC(=O)CO7",
  "molecular_formula": "C61H87N7O18S",
  "molecular_weight": "1238.4",
  "name": "UNC7096",
  "primary_name": "UNC7096",
  "pubchem_cid": "156587158",
  "retrieval_date": "2026-10-26",
  "smiles": "C1CC1N(CC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C(=O)C6=CC7=C(C=C6)NC(=O)CO7",
  "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/156587158",
  "source_urls": [
    "https://pubchem.ncbi.nlm.nih.gov/compound/156587158"
  ],
  "version": "phase5.chemical_curation.1.1.0"
}

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
UNC7096PREP:UNC7096	NSD2 PWWP1 Construct not curatedHomo sapiens	KdSPR Kddirect binding affinity	= 46 nM0.046 µM · exact unit conversion	Experimental context Replicates Not curated Uncertainty definition Not curated; do not assume SD or SEM Temperature °C Buffer Not curated Conditions Not curated Qualification UNC7096-specific construct, buffer, uncertainty and replicate definition were not independently verified; the general UNC6934/UNC7145 SPR protocol is not automatically transferred.	PMID:34782742 · 2022NCBI BioC primary full text; UNC7096 Results and UNC7145 chemical transformation; primary Methods/captions inspected Original observation record { "assay_construct_end": null, "assay_construct_start": null, "assay_context": "purified_domain", "assay_organism": "Homo sapiens", "assay_record_id": "PWWP5:ASSAY:0007", "assay_type": "SPR Kd", "assay_value_transferred_to_modeled_stereoisomers": false, "ccd_id": null, "chemical_id": "INCHIKEY:JXTDBIVBSAFNBJ-PLCURSASSA-N", "compound_name": "UNC7096", "conditions": {}, "domain": "PWWP1", "domain_id": "UP:O96028:PWWP1", "endpoint": "Kd", "evidence_class": "direct_binding_affinity", "evidence_location": "Results: Development of selective affinity reagents; Extended Data Figure 6", "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/", "gene": "NSD2", "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.", "is_negative": false, "numeric_transcription_status": "source_preserved", "numeric_value_inferred_from_structure": false, "pdb_id": null, "preparation_id": "PREP:UNC7096", "protein_id": "UP:O96028", "publication_year": 2022, "reference_id": "PMID:34782742", "remaining_uncertainty": "UNC7096-specific construct, buffer, uncertainty and replicate definition were not independently verified; the general UNC6934/UNC7145 SPR protocol is not automatically transferred.", "replicates": null, "retrieval_date": "2026-10-26", "role": "affinity_reagent", "source_id": "P5:S:DILWORTH2021", "source_reported_uncertainty": null, "source_reported_units": "nM", "source_reported_value": "46", "source_verification_scope": "NCBI BioC primary full text; UNC7096 Results and UNC7145 chemical transformation; primary Methods/captions inspected", "uncertainty": null, "uncertainty_type": null, "uncertainty_uM": null, "units": "nM", "value": 46, "value_operator": "=", "value_uM": 0.046, "verification_level": "primary_source_verified", "version": "phase5.chemical_curation.1.1.0" }

Preparation

Tested target & construct

Method / endpoint

Original observation

Conditions & uncertainty

Source & verification

UNC7096PREP:UNC7096

NSD2 PWWP1
Construct not curatedHomo sapiens

KdSPR Kddirect binding affinity

= 46 nM0.046 µM · exact unit conversion

Experimental context

Replicates: Not curated
Uncertainty definition: Not curated; do not assume SD or SEM
Temperature: °C
Buffer: Not curated
Conditions: Not curated
Qualification: UNC7096-specific construct, buffer, uncertainty and replicate definition were not independently verified; the general UNC6934/UNC7145 SPR protocol is not automatically transferred.

PMID:34782742 · 2022NCBI BioC primary full text; UNC7096 Results and UNC7145 chemical transformation; primary Methods/captions inspected

Original observation record

{
  "assay_construct_end": null,
  "assay_construct_start": null,
  "assay_context": "purified_domain",
  "assay_organism": "Homo sapiens",
  "assay_record_id": "PWWP5:ASSAY:0007",
  "assay_type": "SPR Kd",
  "assay_value_transferred_to_modeled_stereoisomers": false,
  "ccd_id": null,
  "chemical_id": "INCHIKEY:JXTDBIVBSAFNBJ-PLCURSASSA-N",
  "compound_name": "UNC7096",
  "conditions": {},
  "domain": "PWWP1",
  "domain_id": "UP:O96028:PWWP1",
  "endpoint": "Kd",
  "evidence_class": "direct_binding_affinity",
  "evidence_location": "Results: Development of selective affinity reagents; Extended Data Figure 6",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/",
  "gene": "NSD2",
  "inclusion_rationale": "Primary source explicitly identifies this preparation, target context and observation.",
  "is_negative": false,
  "numeric_transcription_status": "source_preserved",
  "numeric_value_inferred_from_structure": false,
  "pdb_id": null,
  "preparation_id": "PREP:UNC7096",
  "protein_id": "UP:O96028",
  "publication_year": 2022,
  "reference_id": "PMID:34782742",
  "remaining_uncertainty": "UNC7096-specific construct, buffer, uncertainty and replicate definition were not independently verified; the general UNC6934/UNC7145 SPR protocol is not automatically transferred.",
  "replicates": null,
  "retrieval_date": "2026-10-26",
  "role": "affinity_reagent",
  "source_id": "P5:S:DILWORTH2021",
  "source_reported_uncertainty": null,
  "source_reported_units": "nM",
  "source_reported_value": "46",
  "source_verification_scope": "NCBI BioC primary full text; UNC7096 Results and UNC7145 chemical transformation; primary Methods/captions inspected",
  "uncertainty": null,
  "uncertainty_type": null,
  "uncertainty_uM": null,
  "units": "nM",
  "value": 46,
  "value_operator": "=",
  "value_uM": 0.046,
  "verification_level": "primary_source_verified",
  "version": "phase5.chemical_curation.1.1.0"
}

Exact deposited instances

Experimental structures

No verified exact-identity bound structure

The biochemical or cellular evidence remains fully available. No artificial pose has been assigned.

Preparations, identities and controls remain separate

Experimental context

UNC7096

PREP:UNC7096

Neutral parent/reference identity shown separately from the experimentally assayed preparation; salt, solvent and lot composition not independently established.

affinity reagent

Complete preparation record

{
  "chemical_id": "INCHIKEY:JXTDBIVBSAFNBJ-PLCURSASSA-N",
  "clinical_status": "not independently assessed",
  "curation_version": "phase5-1.0.0",
  "entity_type": "small_molecule_preparation",
  "identity_note": "Neutral parent/reference identity shown separately from the experimentally assayed preparation; salt, solvent and lot composition not independently established.",
  "identity_status": "resolved_reference_parent_preparation_form_unresolved",
  "molecular_entity_type": "small_molecule_preparation",
  "name": "UNC7096",
  "phase5_identity_overlay": false,
  "preparation_id": "PREP:UNC7096",
  "retrieval_date": "2026-10-26",
  "role": "affinity_reagent",
  "source_id": "P5:S:DILWORTH2021",
  "source_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/",
  "version": "phase5.chemical_curation.1.1.0"
}

Provenance and reproducibility

Sources & downloads

https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/https://pubchem.ncbi.nlm.nih.gov/compound/156587158

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.