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

Resolved chemical identity

Bis-Tris

Other PDB component · not a studied ligand

Complete deposited identity retained; no connectivity-only or name-only merge.

2 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:OWMVSZAMULFTJU-UHFFFAOYSA-N
Full InChIKey
OWMVSZAMULFTJU-UHFFFAOYSA-N
Source identity status
complete deposited InChIKey
Deposited CCD identifiers
BTB
External identifiers
See deposited identity and source links
Reference formula
C8H19NO5
Calculated molecular weight
209.242
Calculated descriptors
cLogP -3.0113 · TPSA 104.39 Ų · HBD 5 · 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
C(CO)N(CCO)C(CO)(CO)CO
InChI
Not curated
{
  "aliases": [
    "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL"
  ],
  "ccd_ids": [
    "BTB"
  ],
  "ccd_names": "[\"2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
  "connectivity_block": "OWMVSZAMULFTJU",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"BTB\": 0}",
  "formulae": "[\"C8 H19 N O5\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "OWMVSZAMULFTJU-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "C(CO)N(CCO)C(CO)(CO)CO",
  "primary_name": "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"BTB\": \"C(CO)N(CCO)C(CO)(CO)CO\"}",
  "source_metadata_sha256": "{\"BTB\": \"9ecb6143d600fff5c257f040356e052be2e915cf861053ed9c8eeb26080329c2\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/BTB"
  ]
}
Source aliases (2)
  • 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
  • Bis-Tris

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
Bis-TrisPREP:BIS-TRIS DNMT3A PWWP
Construct not curatedHomo sapiens
Qualitative / associationNo pharmacological activity assignedstructural occupancy association No quantitative observation curated
Experimental context
Replicates
Not curated
Uncertainty definition
Not curated; do not assume SD or SEM
Temperature
—
Buffer
Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay
Conditions
{}
Qualification
Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.
PMID:21720545 · 2011local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected
Original observation record
{
  "DMSO_percent": null,
  "abstract_reported_endpoint": null,
  "abstract_reported_method": null,
  "abstract_reported_units": null,
  "abstract_reported_value": null,
  "assay_construct_end": null,
  "assay_construct_start": null,
  "assay_record_id": "PWWP:ASSAY:0033",
  "assay_type": "No pharmacological activity assigned",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role",
  "baseline_assay_record": 1,
  "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0033\", \"assay_type\": \"No pharmacological activity assigned\", \"ccd_id\": null, \"compound_name\": \"Bis-Tris\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results: Trimethylated lysine histone recognition; crystallization methods\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"DNMT3A\", \"interpretation\": \"Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3LLR\", \"reference_id\": \"PMID:21720545\", \"role\": \"crystallization_buffer\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}",
  "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay",
  "ccd_id": "BTB",
  "ccd_mapping_source": null,
  "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
  "chemical_identity_status": "exact_single_CCD_identity",
  "component_context": null,
  "compound_name": "Bis-Tris",
  "conditions": "{}",
  "crystallographic_component_ids": null,
  "domain": "PWWP",
  "domain_id": "UP:Q9Y6K1:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "structural_occupancy_association",
  "evidence_location": "Results: Trimethylated lysine histone recognition; crystallization methods",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
  "gene": "DNMT3A",
  "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.",
  "molecular_entity_type": "buffer_additive",
  "numeric_transcription_status": "not_a_quantitative_affinity_record",
  "numeric_value_inferred_from_structure": 0,
  "pH": 6.0,
  "pdb_id": "3LLR",
  "preparation_id": "PREP:BIS-TRIS",
  "protein_id": "UP:Q9Y6K1",
  "qualitative_result": null,
  "reference_id": "PMID:21720545",
  "remaining_uncertainty": "Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.",
  "replicates": null,
  "role": "crystallization_buffer",
  "source_component_url": null,
  "source_id": "S07",
  "source_reported_uncertainty": null,
  "source_reported_units": null,
  "source_reported_value": null,
  "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
  "temperature_C": null,
  "uncertainty": null,
  "uncertainty_type": null,
  "uncertainty_uM": null,
  "unit_conversion": null,
  "units": null,
  "value": null,
  "value_operator": null,
  "value_uM": null,
  "verification_level": "primary_full_text_sections_verified"
}
Bis-TrisPREP:BIS-TRIS DNMT3B PWWP
Construct not curatedHomo sapiens
Qualitative / associationNo pharmacological activity assignedstructural occupancy association No quantitative observation curated
Experimental context
Replicates
Not curated
Uncertainty definition
Not curated; do not assume SD or SEM
Temperature
—
Buffer
Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay
Conditions
{}
Qualification
Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.
PMID:21720545 · 2011local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected
Original observation record
{
  "DMSO_percent": null,
  "abstract_reported_endpoint": null,
  "abstract_reported_method": null,
  "abstract_reported_units": null,
  "abstract_reported_value": null,
  "assay_construct_end": null,
  "assay_construct_start": null,
  "assay_record_id": "PWWP:ASSAY:0034",
  "assay_type": "No pharmacological activity assigned",
  "assay_value_transferred_to_modeled_stereoisomers": 0,
  "audit_decision": "resolve_missing_CCD_to_BTB; retain_buffer_role",
  "baseline_assay_record": 1,
  "baseline_original": "{\"assay_record_id\": \"PWWP:ASSAY:0034\", \"assay_type\": \"No pharmacological activity assigned\", \"ccd_id\": null, \"compound_name\": \"Bis-Tris\", \"conditions\": {}, \"domain\": \"PWWP\", \"evidence_location\": \"Results: Trimethylated lysine histone recognition; crystallization methods\", \"evidence_url\": \"https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/\", \"gene\": \"DNMT3B\", \"interpretation\": \"Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.\", \"numeric_value_inferred_from_structure\": false, \"pdb_id\": \"3QKJ\", \"reference_id\": \"PMID:21720545\", \"role\": \"crystallization_buffer\", \"uncertainty\": null, \"units\": null, \"value\": null, \"value_operator\": \"=\", \"verification_level\": \"primary_full_text_sections_verified\"}",
  "buffer": "Crystallization reservoir contains 0.1 M Bis-Tris; not an affinity assay",
  "ccd_id": "BTB",
  "ccd_mapping_source": null,
  "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
  "chemical_identity_status": "exact_single_CCD_identity",
  "component_context": null,
  "compound_name": "Bis-Tris",
  "conditions": "{}",
  "crystallographic_component_ids": null,
  "domain": "PWWP",
  "domain_id": "UP:Q9UBC3:PWWP1",
  "endpoint_label_status": null,
  "evidence_class": "structural_occupancy_association",
  "evidence_location": "Results: Trimethylated lysine histone recognition; crystallization methods",
  "evidence_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC3119473/",
  "gene": "DNMT3B",
  "interpretation": "Observed aromatic-cage occupancy by crystallization buffer. Do not classify as a validated pharmacological ligand.",
  "molecular_entity_type": "buffer_additive",
  "numeric_transcription_status": "not_a_quantitative_affinity_record",
  "numeric_value_inferred_from_structure": 0,
  "pH": 6.5,
  "pdb_id": "3QKJ",
  "preparation_id": "PREP:BIS-TRIS",
  "protein_id": "UP:Q9UBC3",
  "qualitative_result": null,
  "reference_id": "PMID:21720545",
  "remaining_uncertainty": "Pocket occupancy in high-concentration crystallization buffer is not evidence of potency.",
  "replicates": null,
  "role": "crystallization_buffer",
  "source_component_url": null,
  "source_id": "S07",
  "source_reported_uncertainty": null,
  "source_reported_units": null,
  "source_reported_value": null,
  "source_verification_scope": "local_primary_full_text_XML; Tables 1-2, crystallization methods and ligand Results inspected",
  "temperature_C": null,
  "uncertainty": null,
  "uncertainty_type": null,
  "uncertainty_uM": null,
  "unit_conversion": null,
  "units": null,
  "value": null,
  "value_operator": null,
  "value_uM": null,
  "verification_level": "primary_full_text_sections_verified"
}

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 / ligandNative domain & protein chainGeometric evidenceMinimum distanceInspect
3LLR · BTBPDB:3LLR:LIG:F:BTB:154:.DNMT3A PWWP1Protein label chain A · ligand label chain Fnative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.6798 Å
Pfam: 2.6798 Å
View deposited instance
3LLR · BTBPDB:3LLR:LIG:G:BTB:154:.DNMT3A PWWP1Protein label chain B · ligand label chain Gnative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.563 Å
Pfam: 2.563 Å
View deposited instance
3LLR · BTBPDB:3LLR:LIG:I:BTB:154:.DNMT3A PWWP1Protein label chain C · ligand label chain Inative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.4073 Å
Pfam: 2.4073 Å
View deposited instance
3LLR · BTBPDB:3LLR:LIG:I:BTB:154:.DNMT3A PWWP1Protein label chain E · ligand label chain Iisolated construct contact outside annotationsbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 9.6538 Å
Pfam: 9.6538 Å
View deposited instance
3LLR · BTBPDB:3LLR:LIG:J:BTB:154:.DNMT3A PWWP1Protein label chain D · ligand label chain Jnative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.619 Å
Pfam: 2.619 Å
View deposited instance
3LLR · BTBPDB:3LLR:LIG:K:BTB:154:.DNMT3A PWWP1Protein label chain E · ligand label chain Knative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.6371 Å
Pfam: 2.6371 Å
View deposited instance
3QKJ · BTBPDB:3QKJ:LIG:E:BTB:356:.DNMT3B PWWP1Protein label chain A · ligand label chain Enative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.4424 Å
Pfam: 2.4424 Å
View deposited instance
3QKJ · BTBPDB:3QKJ:LIG:H:BTB:356:.DNMT3B PWWP1Protein label chain B · ligand label chain Hnative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.4453 Å
Pfam: 2.4453 Å
View deposited instance
3QKJ · BTBPDB:3QKJ:LIG:K:BTB:356:.DNMT3B PWWP1Protein label chain C · ligand label chain Knative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.3821 Å
Pfam: 2.3821 Å
View deposited instance
3QKJ · BTBPDB:3QKJ:LIG:L:BTB:356:.DNMT3B PWWP1Protein label chain D · ligand label chain Lnative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.5326 Å
Pfam: 2.5326 Å
View deposited instance
6KCU · BTBPDB:6KCU:LIG:B:BTB:800:.Jasper PWWP1Protein label chain A · ligand label chain Bnative annotation core contactbuffer/additivebuffer component · other component. Deposited geometry is not solution affinity.Core: 2.6311 Å
Pfam: 2.6311 Å
View deposited instance

Preparations, identities and controls remain separate

Experimental context

Bis-Tris

PREP:BIS-TRIS

Complete deposited identity retained; no connectivity-only or name-only merge.

buffer
Complete preparation record
{
  "chemical_id": "INCHIKEY:OWMVSZAMULFTJU-UHFFFAOYSA-N",
  "entity_type": "buffer_additive",
  "exact_ccd_id": "BTB",
  "identity_note": "Complete deposited identity retained; no connectivity-only or name-only merge.",
  "identity_status": "exact_single_CCD_identity",
  "modeled_candidate_ccd_ids": "[]",
  "modeled_candidate_chemical_ids": "[]",
  "name": "Bis-Tris",
  "preparation_id": "PREP:BIS-TRIS",
  "role": "buffer",
  "sequence_if_defined": null
}

Provenance and reproducibility

Sources & downloads

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