PWWPAtlas
STRUCTURAL BIOLOGY & CHEMICAL EVIDENCEDataset v1.2 · Phase 6D · Comparative experimental recognition environments
Verified 2D molecular structure of UNC7145 Verified 2D molecular structure of UNC7145

Resolved chemical identity

UNC7145

Studied · no deposited PWWP research ligandExperimental controlNegative / censored observations

Source-defined cyclopropyl-to-isopropyl graph edit of UNC6934 matches full PubChem identity; preserves prior baseline row and null salt/lot information.

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:HUIINGSTUYTZJL-UHFFFAOYSA-N
Full InChIKey
HUIINGSTUYTZJL-UHFFFAOYSA-N
Source identity status
resolved reference identity
Deposited CCD identifiers
No exact CCD mapping curated
External identifiers
PubChem CID: 156587156
Reference formula
C24H23N5O4
Calculated molecular weight
445.479
Calculated descriptors
cLogP 3.1106 · TPSA 113.52 Ų · HBD 2 · 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
CC(C)N(CC1=CC=C(C=C1)C(=O)NC2=NC=NC=C2)C(=O)C3=CC4=C(C=C3)NC(=O)CO4
InChI
InChI=1S/C24H23N5O4/c1-15(2)29(24(32)18-7-8-19-20(11-18)33-13-22(30)27-19)12-16-3-5-17(6-4-16)23(31)28-21-9-10-25-14-26-21/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H,25,26,28,31)
{
  "aliases": [],
  "bound_pose": false,
  "canonical_smiles": "CC(C)N(CC1=CC=C(C=C1)C(=O)NC2=NC=NC=C2)C(=O)C3=CC4=C(C=C3)NC(=O)CO4",
  "ccd_ids": [],
  "chemical_id": "INCHIKEY:HUIINGSTUYTZJL-UHFFFAOYSA-N",
  "clinical_status": "not independently assessed",
  "curation_version": "phase5-1.0.0",
  "external_identifiers": {
    "PubChem CID": "156587156"
  },
  "identity_status": "resolved_reference_identity",
  "identity_verification": "Primary explicit cyclopropyl-to-isopropyl edit of frozen UNC6934 exactly reproduced PubChem full InChIKey and isomeric graph; see unc7145_identity_validation.json",
  "inchi": "InChI=1S/C24H23N5O4/c1-15(2)29(24(32)18-7-8-19-20(11-18)33-13-22(30)27-19)12-16-3-5-17(6-4-16)23(31)28-21-9-10-25-14-26-21/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H,25,26,28,31)",
  "inchikey": "HUIINGSTUYTZJL-UHFFFAOYSA-N",
  "isomeric_smiles": "CC(C)N(CC1=CC=C(C=C1)C(=O)NC2=NC=NC=C2)C(=O)C3=CC4=C(C=C3)NC(=O)CO4",
  "molecular_formula": "C24H23N5O4",
  "molecular_weight": "445.5",
  "name": "UNC7145",
  "primary_name": "UNC7145",
  "pubchem_cid": "156587156",
  "retrieval_date": "2026-10-26",
  "smiles": "CC(C)N(CC1=CC=C(C=C1)C(=O)NC2=NC=NC=C2)C(=O)C3=CC4=C(C=C3)NC(=O)CO4",
  "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/156587156",
  "source_urls": [
    "https://pubchem.ncbi.nlm.nih.gov/compound/156587156"
  ],
  "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.

PreparationTested target & constructMethod / endpointOriginal observationConditions & uncertaintySource & verification
UNC7145PREP:UNC7145Negative / censored NSD2 PWWP1
208–368Homo sapiens		 Qualitative / associationSPR no appreciable bindingnegative binding test No quantitative observation curated
Experimental context
Replicates
Not curated
Uncertainty definition
Not curated; do not assume SD or SEM
Temperature
—
Buffer
10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.05% Tween-20; 0.5% DMSO
Conditions
{"highest_tested_concentration_uM": 20, "phase3_verification": "SV02A", "purified_tags": "AviTag/NSD2(208–368)/polyhistidine; biotinylated", "source_protocol_highest_concentration_uM": 2}
Qualification
Primary-source concentration discrepancy: Results report no appreciable binding up to 20 uM, but SPR Methods state 2 uM as highest concentration. Neither is converted into a Kd bound; human source review required.
 PMID:34782742 · 2022Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained
Original observation record
{
  "DMSO_percent": 0.5,
  "abstract_reported_endpoint": null,
  "abstract_reported_method": null,
  "abstract_reported_units": null,
  "abstract_reported_value": null,
  "assay_construct_end": 368,
  "assay_construct_start": 208,
  "assay_record_id": "PWWP:ASSAY:0007",
  "assay_type": "SPR no appreciable binding",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": "retain_with_explicit_endpoint_and_identity",
  "baseline_assay_record": 1,
  "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0007\", \"assay_type\": \"SPR no appreciable binding\", \"ccd_id\": null, \"compound_name\": \"UNC7145\", \"conditions\": {\"highest_tested_concentration_uM\": 20}, \"domain\": \"PWWP1\", \"evidence_location\": \"Results: Discovery of a potent ligand targeting NSD2-PWWP1\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/\", \"gene\": \"NSD2\", \"interpretation\": \"No appreciable binding up to 20 \u00b5M; this is not a measured infinite Kd.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": null, \"reference_id\": \"PMID:34782742\", \"role\": \"negative_control\", \"uncertainty\": null, \"units\": \"\u00b5M\", \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}",
  "buffer": "10 mM HEPES; 150 mM NaCl; 3 mM EDTA; 0.05% Tween-20; 0.5% DMSO",
  "ccd_id": null,
  "ccd_mapping_source": null,
  "chemical_id": null,
  "chemical_identity_status": "paper_label_exact_identity_unresolved",
  "component_context": null,
  "compound_name": "UNC7145",
  "conditions": "{\"highest_tested_concentration_uM\": 20, \"phase3_verification\": \"SV02A\", \"purified_tags\": \"AviTag/NSD2(208\u2013368)/polyhistidine; biotinylated\", \"source_protocol_highest_concentration_uM\": 2}",
  "crystallographic_component_ids": null,
  "domain": "PWWP1",
  "domain_id": "UP:O96028:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "negative_binding_test",
  "evidence_location": "Results: Discovery of a potent ligand targeting NSD2-PWWP1",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/",
  "gene": "NSD2",
  "interpretation": "No appreciable binding up to 20 \u00b5M; this is not a measured infinite Kd.",
  "molecular_entity_type": "small_molecule_preparation",
  "numeric_transcription_status": "not_a_quantitative_affinity_record",
  "numeric_value_inferred_from_structure": 0,
  "pH": 7.4,
  "pdb_id": null,
  "preparation_id": "PREP:UNC7145",
  "protein_id": "UP:O96028",
  "qualitative_result": null,
  "reference_id": "PMID:34782742",
  "remaining_uncertainty": "Primary-source concentration discrepancy: Results report no appreciable binding up to 20 uM, but SPR Methods state 2 uM as highest concentration. Neither is converted into a Kd bound; human source review required.",
  "replicates": null,
  "role": "negative_control",
  "source_component_url": null,
  "source_id": "S02",
  "source_reported_uncertainty": null,
  "source_reported_units": "\u00b5M",
  "source_reported_value": null,
  "source_verification_scope": "Phase 3 primary full-text Methods, Results and figure legends through official NCBI BioC; actual publisher supplement; assay-specific scope retained",
  "temperature_C": null,
  "uncertainty": null,
  "uncertainty_type": null,
  "uncertainty_uM": null,
  "unit_conversion": null,
  "units": "\u00b5M",
  "value": null,
  "value_operator": null,
  "value_uM": null,
  "verification_level": "primary_full_text_sections_verified"
}

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

UNC7145

PREP:UNC7145

Source-defined cyclopropyl-to-isopropyl graph edit of UNC6934 matches full PubChem identity; preserves prior baseline row and null salt/lot information.

negative control

This is an independently versioned identity annotation. The original v1.2 preparation record is preserved.

Complete preparation record
{
  "chemical_id": "INCHIKEY:HUIINGSTUYTZJL-UHFFFAOYSA-N",
  "clinical_status": "not independently assessed",
  "curation_version": "phase5-1.0.0",
  "entity_type": "small_molecule_preparation",
  "exact_ccd_id": null,
  "identity_note": "Source-defined cyclopropyl-to-isopropyl graph edit of UNC6934 matches full PubChem identity; preserves prior baseline row and null salt/lot information.",
  "identity_status": "resolved_exact_parent_graph_primary_corroborated",
  "modeled_candidate_ccd_ids": "[]",
  "modeled_candidate_chemical_ids": "[]",
  "molecular_entity_type": "small_molecule_preparation",
  "name": "UNC7145",
  "overlay_for_existing_preparation": true,
  "phase5_identity_overlay": true,
  "preparation_id": "PREP:UNC7145",
  "retrieval_date": "2026-10-26",
  "role": "negative_control",
  "sequence_if_defined": null,
  "source_id": "P5:S:DILWORTH2021",
  "source_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/",
  "version": "phase5.chemical_curation.1.1.0"
}

Source-supported relationships

RelationshipRelated identity / preparationScopeSource
negative control forUNC6934NSD2-PWWP1 probe negative controlSource

Provenance and reproducibility

Sources & downloads

https://pmc.ncbi.nlm.nih.gov/articles/PMC9189931/https://pubchem.ncbi.nlm.nih.gov/compound/156587156
Download complete evidence JSONCuration methods & source receipts

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