STRUCTURAL BIOLOGY & CHEMICAL EVIDENCEDataset v1.2 · Phase 6D · Comparative experimental recognition environments
Verified 2D molecular structure of MS9715 Verified 2D molecular structure of MS9715

Resolved chemical identity

MS9715

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.

3 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:RWXCSOWWDBANDF-LPFSXYLXSA-N
Full InChIKey
RWXCSOWWDBANDF-LPFSXYLXSA-N
Source identity status
resolved reference identity
Deposited CCD identifiers
No exact CCD mapping curated
External identifiers
PubChem CID: 168510424
Reference formula
C58H74FN9O5S
Calculated molecular weight
1028.353
Calculated descriptors
cLogP 9.577 · TPSA 183.47 Ų · HBD 5 · HBA 11RDKit 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
CC1=CC(=CC(=C1C2=C(N(C=N2)C)C3=C4C=CC(=CC4=NC=C3)F)C)CNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C
InChI
InChI=1S/C58H74FN9O5S/c1-36-28-40(29-37(2)51(36)52-53(67(8)34-63-52)46-24-27-61-47-30-43(59)22-23-45(46)47)32-60-25-15-17-49(70)62-26-14-12-10-9-11-13-16-50(71)66-55(58(5,6)7)57(73)68-33-44(69)31-48(68)56(72)65-38(3)41-18-20-42(21-19-41)54-39(4)64-35-74-54/h18-24,27-30,34-35,38,44,48,55,60,69H,9-17,25-26,31-33H2,1-8H3,(H,62,70)(H,65,72)(H,66,71)/t38-,44+,48-,55+/m0/s1
{
  "aliases": [],
  "bound_pose": false,
  "canonical_smiles": "CC1=CC(=CC(=C1C2=C(N(C=N2)C)C3=C4C=CC(=CC4=NC=C3)F)C)CNCCCC(=O)NCCCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NC(C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C",
  "ccd_ids": [],
  "chemical_id": "INCHIKEY:RWXCSOWWDBANDF-LPFSXYLXSA-N",
  "clinical_status": "not independently assessed",
  "curation_version": "phase5-1.0.0",
  "external_identifiers": {
    "PubChem CID": "168510424"
  },
  "identity_status": "resolved_reference_identity",
  "identity_verification": "PubChem full stereochemical identity for named degrader; original primary paper confirms VHL/BI-9321 conjugate and stereochemical design",
  "inchi": "InChI=1S/C58H74FN9O5S/c1-36-28-40(29-37(2)51(36)52-53(67(8)34-63-52)46-24-27-61-47-30-43(59)22-23-45(46)47)32-60-25-15-17-49(70)62-26-14-12-10-9-11-13-16-50(71)66-55(58(5,6)7)57(73)68-33-44(69)31-48(68)56(72)65-38(3)41-18-20-42(21-19-41)54-39(4)64-35-74-54/h18-24,27-30,34-35,38,44,48,55,60,69H,9-17,25-26,31-33H2,1-8H3,(H,62,70)(H,65,72)(H,66,71)/t38-,44+,48-,55+/m0/s1",
  "inchikey": "RWXCSOWWDBANDF-LPFSXYLXSA-N",
  "isomeric_smiles": "CC1=CC(=CC(=C1C2=C(N(C=N2)C)C3=C4C=CC(=CC4=NC=C3)F)C)CNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C",
  "molecular_formula": "C58H74FN9O5S",
  "molecular_weight": "1028.3",
  "name": "MS9715",
  "primary_name": "MS9715",
  "pubchem_cid": "168510424",
  "retrieval_date": "2026-10-26",
  "smiles": "CC1=CC(=CC(=C1C2=C(N(C=N2)C)C3=C4C=CC(=CC4=NC=C3)F)C)CNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C",
  "source_url": "https://pubchem.ncbi.nlm.nih.gov/compound/168510424",
  "source_urls": [
    "https://pubchem.ncbi.nlm.nih.gov/compound/168510424"
  ],
  "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
MS9715PREP:MS9715 NSD3 PWWP1
247–402Homo sapiens
KdITC Kddirect binding affinity = 1.3 ± 0.17 µM1.3 µM · exact unit conversion
Experimental context
Replicates
2 independent measurements
Uncertainty definition
SD
Temperature
15 °C
Buffer
50 mM Tris-HCl; 150 mM NaCl; 1% DMSO; 3% NMP
Conditions
{'buffer': '50 mM Tris-HCl; 150 mM NaCl; 1% DMSO; 3% NMP', 'compound_syringe_concentration_uM': 200, 'construct': 'NSD3 247–402 in pNICBio2, E. coli expressed', 'first_injection_removed': True, 'model': 'single binding site', 'pH': 6.8, 'protein_concentration_uM': 20, 'temperature_C': 15}
Qualification
Primary manuscript and Methods inspected; individual raw titration files not re-fitted. BI-9321 is a distinct study-specific ITC measurement, not the original 2019 SPR result.
PMID:34469831 · 2022NCBI BioC primary full text; Results, ITC Methods and Figure 2/3 captions inspected
Original observation record
{
  "DMSO_percent": 1,
  "assay_construct_end": 402,
  "assay_construct_start": 247,
  "assay_context": "purified_domain",
  "assay_organism": "Homo sapiens",
  "assay_record_id": "PWWP5:ASSAY:0002",
  "assay_type": "ITC Kd",
  "assay_value_transferred_to_modeled_stereoisomers": false,
  "buffer": "50 mM Tris-HCl; 150 mM NaCl; 1% DMSO; 3% NMP",
  "ccd_id": null,
  "chemical_id": "INCHIKEY:RWXCSOWWDBANDF-LPFSXYLXSA-N",
  "compound_name": "MS9715",
  "conditions": {
    "buffer": "50 mM Tris-HCl; 150 mM NaCl; 1% DMSO; 3% NMP",
    "compound_syringe_concentration_uM": 200,
    "construct": "NSD3 247\u2013402 in pNICBio2, E. coli expressed",
    "first_injection_removed": true,
    "model": "single binding site",
    "pH": 6.8,
    "protein_concentration_uM": 20,
    "temperature_C": 15
  },
  "domain": "PWWP1",
  "domain_id": "UP:Q9BZ95:PWWP1",
  "endpoint": "Kd",
  "evidence_class": "direct_binding_affinity",
  "evidence_location": "Results and Figure 2B-D; STAR Methods: ITC",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8882712/",
  "gene": "NSD3",
  "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,
  "pH": 6.8,
  "pdb_id": null,
  "preparation_id": "PREP:MS9715",
  "protein_id": "UP:Q9BZ95",
  "publication_year": 2022,
  "reference_id": "PMID:34469831",
  "remaining_uncertainty": "Primary manuscript and Methods inspected; individual raw titration files not re-fitted. BI-9321 is a distinct study-specific ITC measurement, not the original 2019 SPR result.",
  "replicates": "2 independent measurements",
  "retrieval_date": "2026-10-26",
  "role": "reported_degrader",
  "source_id": "P5:S:XU2022",
  "source_reported_uncertainty": "0.17",
  "source_reported_units": "\u00b5M",
  "source_reported_value": "1.3",
  "source_verification_scope": "NCBI BioC primary full text; Results, ITC Methods and Figure 2/3 captions inspected",
  "temperature_C": 15,
  "uncertainty": 0.17,
  "uncertainty_type": "SD",
  "uncertainty_uM": 0.17,
  "units": "\u00b5M",
  "value": 1.3,
  "value_operator": "=",
  "value_uM": 1.3,
  "verification_level": "primary_source_verified",
  "version": "phase5.chemical_curation.1.1.0"
}
MS9715PREP:MS9715 NSD3 · protein-level evidence
Construct not curatedHomo sapiens
DC50Immunoblot degradationcellular protein degradation = 4.9 ± 0.4 µM4.9 µM · exact unit conversion
Experimental context
Replicates
3 independent experiments
Uncertainty definition
SD
Temperature
°C
Buffer
Not curated
Conditions
{'cell_line': 'MOLM-13', 'duration_hours': 48, 'measured_species': 'NSD3S'}
Qualification
Assay details not explicitly populated remain uncurated; no transfer between assay systems or domains.
PMID:34469831 · 2022NCBI BioC primary full text; Results, ITC Methods and Figure 2/3 captions inspected
Original observation record
{
  "assay_construct_end": null,
  "assay_construct_start": null,
  "assay_context": "cellular_full_protein",
  "assay_organism": "Homo sapiens",
  "assay_record_id": "PWWP5:ASSAY:0004",
  "assay_type": "Immunoblot degradation",
  "assay_value_transferred_to_modeled_stereoisomers": false,
  "ccd_id": null,
  "chemical_id": "INCHIKEY:RWXCSOWWDBANDF-LPFSXYLXSA-N",
  "compound_name": "MS9715",
  "conditions": {
    "cell_line": "MOLM-13",
    "duration_hours": 48,
    "measured_species": "NSD3S"
  },
  "domain": null,
  "domain_id": null,
  "endpoint": "DC50",
  "evidence_class": "cellular_protein_degradation",
  "evidence_location": "Results; Figure 3E and S1E",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8882712/",
  "gene": "NSD3",
  "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:MS9715",
  "protein_id": "UP:Q9BZ95",
  "publication_year": 2022,
  "reference_id": "PMID:34469831",
  "remaining_uncertainty": "Assay details not explicitly populated remain uncurated; no transfer between assay systems or domains.",
  "replicates": "3 independent experiments",
  "retrieval_date": "2026-10-26",
  "role": "reported_degrader",
  "source_id": "P5:S:XU2022",
  "source_reported_uncertainty": "0.4",
  "source_reported_units": "\u00b5M",
  "source_reported_value": "4.9",
  "source_verification_scope": "NCBI BioC primary full text; Results, ITC Methods and Figure 2/3 captions inspected",
  "uncertainty": 0.4,
  "uncertainty_type": "SD",
  "uncertainty_uM": 0.4,
  "units": "\u00b5M",
  "value": 4.9,
  "value_operator": "=",
  "value_uM": 4.9,
  "verification_level": "primary_source_verified",
  "version": "phase5.chemical_curation.1.1.0"
}
MS9715PREP:MS9715 NSD3 · protein-level evidence
Construct not curatedHomo sapiens
DmaxImmunoblot degradationcellular protein degradation > 80 percent
Experimental context
Replicates
3 independent experiments
Uncertainty definition
Not curated; do not assume SD or SEM
Temperature
°C
Buffer
Not curated
Conditions
{'cell_line': 'MOLM-13', 'duration_hours': 48, 'measured_species': 'NSD3S'}
Qualification
Main text reports greater than 80%; inequality preserved, no exact Dmax assigned.
PMID:34469831 · 2022NCBI BioC primary full text; Results, ITC Methods and Figure 2/3 captions inspected
Original observation record
{
  "assay_construct_end": null,
  "assay_construct_start": null,
  "assay_context": "cellular_full_protein",
  "assay_organism": "Homo sapiens",
  "assay_record_id": "PWWP5:ASSAY:0005",
  "assay_type": "Immunoblot degradation",
  "assay_value_transferred_to_modeled_stereoisomers": false,
  "ccd_id": null,
  "chemical_id": "INCHIKEY:RWXCSOWWDBANDF-LPFSXYLXSA-N",
  "compound_name": "MS9715",
  "conditions": {
    "cell_line": "MOLM-13",
    "duration_hours": 48,
    "measured_species": "NSD3S"
  },
  "domain": null,
  "domain_id": null,
  "endpoint": "Dmax",
  "evidence_class": "cellular_protein_degradation",
  "evidence_location": "Results: MS9715 effectively degrades NSD3",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8882712/",
  "gene": "NSD3",
  "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:MS9715",
  "protein_id": "UP:Q9BZ95",
  "publication_year": 2022,
  "reference_id": "PMID:34469831",
  "remaining_uncertainty": "Main text reports greater than 80%; inequality preserved, no exact Dmax assigned.",
  "replicates": "3 independent experiments",
  "retrieval_date": "2026-10-26",
  "role": "reported_degrader",
  "source_id": "P5:S:XU2022",
  "source_reported_uncertainty": null,
  "source_reported_units": "percent",
  "source_reported_value": "80",
  "source_verification_scope": "NCBI BioC primary full text; Results, ITC Methods and Figure 2/3 captions inspected",
  "uncertainty": null,
  "uncertainty_type": null,
  "uncertainty_uM": null,
  "units": "percent",
  "value": 80,
  "value_operator": "\u003e",
  "value_uM": null,
  "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

MS9715

PREP:MS9715

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

reported degrader
Complete preparation record
{
  "chemical_id": "INCHIKEY:RWXCSOWWDBANDF-LPFSXYLXSA-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": "MS9715",
  "phase5_identity_overlay": false,
  "preparation_id": "PREP:MS9715",
  "retrieval_date": "2026-10-26",
  "role": "reported_degrader",
  "source_id": "P5:S:XU2022",
  "source_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC8882712/",
  "version": "phase5.chemical_curation.1.1.0"
}

Source-supported relationships

RelationshipRelated identity / preparationScopeSource
has negative control forMS9715NVHL-dependent degradation control; preserves NSD3-PWWP1 affinitySource

Provenance and reproducibility

Sources & downloads

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