GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
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Application Protocols
Item-specific validated applications
Not specified for this item; no tested application data are provided in the Product Data. Refer to CoA/Spec Sheet and SDS.
General protocols (for guidance only; not item-specific)
Biochemical binding assay (FP or TR-FRET):
Prepare a serial dilution of the inhibitor in DMSO (e.g., 10-point 3-fold) and transfer to assay buffer containing bromodomain protein and fluorescent Kac-peptide tracer.
Incubate at room temperature (typically 30–60 min) and read polarization or TR-FRET signal. Fit competition curves to derive IC50; convert to Ki if appropriate.
Thermal shift (DSF):
Mix protein with SYPRO Orange (or equivalent) and compound across a concentration range. Ramp temperature and record Tm shifts to assess binding.
Cellular target engagement (NanoBRET/CETSA):
Transfect/express bromodomain–NanoLuc fusion or employ endogenous protein; treat with inhibitor; quantify BRET ratio changes or thermal stabilization.
Controls and tips
Include vehicle controls matched for DMSO content and positive control probes when available.
Check for assay interference (autofluorescence, inner-filter effects, aggregation) using orthogonal readouts.
Note: These are general procedures; adapt to your protein construct, tracer, and instrumentation. No item-specific conditions are claimed.
Biological Roles
General background (literature; not item-specific)
Bromodomains are epigenetic reader modules that recognize ε-N-acetyl-lysine on histone tails and nonhistone proteins, recruiting transcriptional machinery. The BET subfamily (BRD2, BRD3, BRD4, BRDT) contains tandem bromodomains (BD1/BD2) and an extra-terminal (ET) domain mediating protein–protein interactions.
ET/BET bromodomain inhibitors function as acetyl-lysine mimetics, displacing BET proteins from chromatin and modulating transcription of genes under super-enhancer control. This enables systematic interrogation of enhancer biology, phase-separated transcriptional condensates, and feedback between histone acetylation and transcription elongation.
Cellular readouts typically include downregulation of immediate early genes and lineage-defining transcription factors in sensitive contexts, altered Pol II pause–release, and changes in enhancer–promoter contacts (seen by PRO-seq, GRO-seq, HiChIP).
Systems biology: Chemical inhibition provides rapid, reversible perturbations complementary to genetic knockdown/knockout, facilitating time-resolved pathway mapping and compensation studies across BRD paralogs and bromodomain isoforms (BD1 vs BD2 bias can be explored using selective probes).
Scope limitations
Specific potency, selectivity (BD1 vs BD2), permeability, and off-targets of this particular item are Not specified; consult CoA/Spec Sheet and the PubChem record for CID 86277843 for any available bioactivity annotations.
All uses are for laboratory research only; no medical or diagnostic claims are made.
Buffer Applications
Not typically applicable
This item is a small-molecule inhibitor used as a chemical probe, not a buffering agent. It does not define a pH range or buffering capacity.
Practical assay considerations (general)
Prepare dosing solutions by diluting DMSO stocks into biological buffers compatible with your assay (e.g., HEPES, PBS, Tris) while maintaining a constant vehicle percentage across controls and treatments.
Additives such as 0.01–0.1% nonionic surfactant or 0.1% BSA can reduce nonspecific adsorption in low-µM assays.
Item-specific buffer compatibility, pH stability, and precipitation limits are Not specified for this item; refer to CoA/Spec Sheet and validate in your system.
Green Alternatives
Context
As a bioactive probe used at micromolar concentrations, the major environmental footprint often arises from solvent use and disposable plastics rather than the molecule mass itself. Greener practice focuses on solvent choice, waste minimization, and energy use.
Greener handling strategies (general)
Solvent minimization: Use high-concentration DMSO stocks to reduce total solvent volumes in assays. Dispense via acoustic droplet ejection where available to cut tips/plates.
Aqueous compatibility: Where feasible, favor buffered aqueous systems with reduced DMSO (≤0.2–0.5%) and avoid high-boiling, difficult-to-recover aprotics (DMF/NMP).
Workflows: Consolidate screening to plate formats that minimize dead volume; adopt sealed plates to avoid solvent losses and emissions.
Waste management: Segregate halogenated vs nonhalogenated solvent waste; capture DMSO-containing streams separately per institutional EHS guidance.
Illustrative comparison (general, not item-specific)
DMSO vs NMP/DMF: DMSO offers a better EHS profile and biodegradability compared to NMP/DMF; prefer DMSO when solubility allows.
Ethanol/water cosolvent: Greener but may compromise solubility for some scaffolds; validate experimentally.
Note
No greener “substitute molecule” can be prescribed without knowing the exact structure and performance profile. For this item, optimize the assay vehicle and handling to achieve greener outcomes without altering the probe’s biochemical behavior.
Pharmaceutical Uses
Scope note
This product is supplied strictly for research use only. It is not approved for human or veterinary use and is not intended for diagnostic or therapeutic applications.
Formulation-related research uses (general)
As a chemical probe, it may be formulated into DMSO-based stock solutions for in vitro and cellular assays. For in vivo method development (preclinical research only), solubilization strategies often explore mixed vehicles (e.g., DMSO/PEG400/saline or Captisol), but no item-specific instructions are provided here.
Reference standards: ET/BET inhibitors are frequently used as internal controls or comparators in epigenetics-focused screening cascades.
Regulatory/compendial status
No pharmacopeial monograph is implied. Excipient or API status is not applicable.
Important
Any statements on dosing, exposure, PK, or therapeutic relevance would be inappropriate here. For this item, no pharmaceutical specifications are provided. Consult institutional guidelines and the literature if you are designing preclinical experiments.
Physical Properties
Item-specific specifications
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Melting point: Not specified for this item; refer to CoA/Spec Sheet.
Boiling point: Not applicable/Not specified (typical small-molecule inhibitors are nonvolatile solids).
Density: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
LogP/logD: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not applicable (solid) / Not specified.
General/literature expectations for bromodomain inhibitors (not item-specific)
Physical state: Most ET/BET inhibitors are crystalline or amorphous solids at ambient conditions.
Solubility behavior: Frequently dissolved for screening as DMSO stocks (e.g., 10–50 mM) and then diluted into aqueous assay buffers with carrier protein or cosolvent. Many exhibit limited aqueous solubility at neutral pH without DMSO.
Ionization: Scaffolds may contain weakly basic nitrogens (pKa of conjugate acids often 5–9, literature range) influencing solubility and permeability.
Stability: Typically stable at room temperature when dry and protected from moisture and strong light; hydrolysis or epimerization risks depend on specific functional groups (e.g., lactams, esters).
Important
Do not treat the above generalities as specifications. For precise values relevant to your lot (water content, purity, solubility limits), consult the item’s CoA/Spec Sheet and SDS.
Quality & Grades
Item-specific grade
Grade/Purity: Moligand™ (as provided)
What Moligand™ typically implies (general guidance)
Intended use: Discovery screening, target validation, and chemical biology—where batch-to-batch consistency, structural identity, and assay-ready performance are critical.
Purity concept: Emphasis on high chemical purity suitable for biochemical and cellular assays; residual solvent, water, and related-substance controls are managed per internal quality procedures. Exact numeric purity, residuals, or metal content are Not specified for this item; refer to CoA/Spec Sheet.
Identity controls: Typically verified by orthogonal methods (e.g., NMR, LC–MS, HRMS). The specific methods and acceptance criteria for this lot are Not specified; refer to CoA/Spec Sheet.
Additional quality considerations for bromodomain inhibitors
Stereochemistry: If the active enantiomer is relevant, Moligand-grade materials generally define and control absolute configuration. Status for this item is Not specified; refer to CoA/Spec Sheet.
Assay readiness: Materials are usually compatible with DMSO stock preparation and microplate dispensing. Recommended stock concentrations and filtration guidance should be taken from the CoA or your lab’s SOPs.
Traceables and documentation
CoA/Spec Sheet and SDS provide authoritative details on purity, identity metrics, storage recommendations, and handling. In the absence of explicit specifications here, consult those documents for your compliance and QA records.
Reaction & Applications
Applicability note
This product is a bioactive small-molecule inhibitor intended for biochemical/cellular studies, not primarily as a synthetic reagent. Consequently, classic synthetic “reaction applications” (e.g., couplings, condensations) are not typically relevant.
Research applications (general/literature)
Target class: ET/BET bromodomain ligands that compete with acetyl-lysine for binding to BRD2/BRD3/BRD4/BRDT bromodomains, enabling interrogation of chromatin-reader function and transcriptional regulation.
Use cases: Chemical probe for epigenetic pathway mapping, target engagement assays (e.g., TR-FRET, AlphaScreen, BRET), chromatin displacement studies, and modulation of super-enhancer–regulated transcription in model systems.
Assay paradigms: In vitro bromodomain binding assays (fluorescence polarization using Kac-peptide tracers), thermal-shift/DSF for protein stabilization, CETSA/ NanoBRET for cellular target engagement, ChIP-seq/RNA-seq downstream of treatment.
Combinatorial studies: Often profiled alongside histone acetyltransferase/deacetylase modulators to dissect acetylation-dependent transcriptional networks.
Practical tips (general)
Prepare fresh DMSO stocks or aliquot and store desiccated to avoid repeated thawing. Validate concentration by UV–vis only if the compound has a known ε; otherwise use accurate mass-based preparation.
Include vehicle controls matching DMSO percentage. Confirm lack of assay interference (fluorescence quenching/aggregation) via counterscreens.
Item-specific claims, potencies, and selectivity data are Not specified for this item; refer to CoA/Spec Sheet and primary literature for the exact scaffold associated with PubChem CID 86277843.
Reaction Conditions
Not applicable to this product’s intended use
As an assay probe, this compound is not employed as a reagent in chemical reactions; therefore, catalytic systems, temperatures, and yields are not relevant.
Assay preparation conditions (general)
Stock preparation: Dissolve in anhydrous DMSO at the highest concentration compatible with complete dissolution (commonly 10–50 mM; verify empirically). Filter if necessary through 0.2 µm low-binding membranes.
Storage of solutions: Aliquot DMSO stocks to avoid repeated freeze–thaw. Protect from moisture and light.
Dosing: Titrate concentrations across log-scale dilutions for IC50/EC50 determinations, ensuring matched vehicle controls.
Item-specific conditions or performance metrics are Not specified for this item; consult CoA/Spec Sheet and assay SOPs.
Safety & Handling
Item-specific hazard data
GHS classification: Not specified for this item; refer to SDS.
Pictograms, signal word, H-statements: Not specified for this item; refer to SDS.
General laboratory guidance for small-molecule screening inhibitors (not item-specific)
PPE: Wear lab coat, safety glasses, and suitable chemical-resistant gloves. Avoid inhalation of dust or aerosols; handle powders in a fume hood or ventilated enclosure.
Handling: Minimize exposure to moisture and light if the scaffold is susceptible. Prepare DMSO stock solutions with anhydrous solvent where possible; filter sterilize if needed for biochemical assays using low-protein-binding 0.2 µm filters.
Incompatibilities: Avoid strong oxidants and strong acids/bases unless compatibility is verified for the specific structure. Dry, inert handling is prudent until stability is established.
First aid (general): If inhaled—move to fresh air; if on skin—wash with soap and water; if in eyes—rinse cautiously with water for several minutes; if ingested—rinse mouth, seek medical advice. Always follow the SDS for definitive procedures.
Special risks: Many aromatic inhibitors may be combustible organic solids and may cause irritation or organ-specific toxicity upon chronic exposure—assume unknown toxicity and handle accordingly.
Authoritative source
Always consult the product-specific SDS for definitive hazard classification, exposure controls, decomposition hazards, and spill/cleanup procedures.
Solvent Selection
Item-specific solubility data
Not specified for this item; refer to CoA/Spec Sheet.
General solvent guidance for ET/BET bromodomain inhibitors (literature/practice)
Primary stock solvent: Anhydrous DMSO is the standard for screening stocks (e.g., 10–50 mM). Warm gently (≤40 °C) and vortex/sonicate to expedite dissolution; avoid prolonged heating.
Aqueous assay buffers: After DMSO stock, dilute into buffers such as HEPES or PBS containing 0.01–0.1% nonionic surfactant or carrier protein (e.g., 0.1% BSA) to mitigate adsorption and precipitation. Keep final DMSO ≤0.5–1.0% v/v unless your assay tolerates more.
Alternative cosolvents: DMF, NMP, or ethanol can assist in certain cases, but DMSO compatibility with biochemical assays is generally superior. For cell assays, ethanol or PEG400:water mixtures can be used at low percentages.
pH adjustments: If the scaffold bears ionizable groups, modest pH adjustment (pH 6–7.5) can tune solubility; avoid extremes that risk degradation.
Adsorption control: Use low-binding tips and plates; pre-wet plasticware with dilute vehicle to reduce losses for lipophilic inhibitors.
Ethanol: Volatile, limited solubility for polar scaffolds; cell-compatible at ≤0.1–0.5%.
DMF/NMP: Strong solvents but less favored for live-cell work.
Always empirically verify solubility and stability for your lot.
Storage & Reconstitution
Item-specific instructions
Storage conditions: Room temperature (as provided). For best practice, store tightly capped in a dry, dark place. If long-term storage is anticipated, many users keep bioactive solids at 2–8 °C or desiccated; however, only room temperature is specified for this item.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Reconstitution guidance (general, not item-specific)
Solvent: Use anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM). Warm gently and vortex/sonicate until fully dissolved. Record exact mass and volume to ensure accurate concentration.
Aliquoting: Dispense single-use aliquots into inert vials or low-bind tubes to avoid repeated freeze–thaw and adsorption losses.
Working solutions: Dilute into assay buffer immediately before use, maintaining a constant final DMSO percentage across samples.
Stability considerations
Protect solutions from moisture and light. DMSO stocks are commonly stored at −20 °C or −80 °C in aliquots; assess stability by LC–MS before critical studies.
Authoritative sources
For definitive storage duration, retest periods, and compatibility, consult the product’s CoA/Spec Sheet and SDS. Research Use Only.
Structure & Identity
Overview: This listing refers to a small-molecule ET bromodomain inhibitor intended for research screening and probe studies.
Item-specific (from Product Data)
CAS: E610198 (as provided)
PubChem CID: 86277843 (as provided)
InChIKey: 397809 (as provided)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Grade: Moligand™
General/literature context (not item-specific)
Compound class: Small-molecule bromodomain ligand targeting the BET (bromodomain and extra-terminal) family (BRD2/BRD3/BRD4/BRDT) or related ET-domain–containing proteins; typical scaffolds are acetyl-lysine mimetics occupying the conserved Kac-binding pocket of bromodomains.
Structural features commonly observed in ET/BET inhibitors: heteroaromatic cores (e.g., triazolodiazepines, benzodiazepinones, oxazepines, tetrahydroquinolines), H-bond acceptors that interact with Asn residues in the pocket, and hydrophobic substituents probing the WPF shelf. Many analogs are chiral; where present, activity can be stereoselective.
2D description (generic): One or more fused rings bearing heteroatoms (N/O), with a carbonyl or isostere that engages as an acetyl-lysine surrogate, and pendant substituents for selectivity and solubility tuning.
Notes
Definitive identifiers (exact formula, exact structure, stereochemistry) are not provided here; consult the product CoA/SDS or PubChem record (CID 86277843) for the canonical structure if available.
Synthetic Utility
Not typically applicable
This product is a finished small-molecule inhibitor intended as a bioactive probe, not as a synthetic building block or reagent. Accordingly, it is not commonly used to construct other molecules in routine synthetic sequences.
General context (literature)
Many ET/BET inhibitors are themselves synthesized via heteroannulation, amide coupling, or cyclization sequences forming diazepine/quinazolinone-like cores, followed by late-stage diversification for SAR. However, those routes are relevant to making the inhibitor, not using it as a reagent.
Recommendation
If your goal is derivatization or SAR expansion, consult the primary literature for scaffold-specific functional handles and protecting-group strategies. Item-specific reactive handles or derivatization points are Not specified for this item; refer to CoA/Spec Sheet or the PubChem entry (CID 86277843) if structural details are available.
Target Specificity
Item-specific target data
Not specified for this item; refer to CoA/Spec Sheet and SDS.
General/literature perspective for ET/BET bromodomain inhibitors
Primary target class: Bromodomains of the BET family (BRD2, BRD3, BRD4, BRDT), which recognize acetyl-lysine marks. Inhibitors typically bind competitively to the Kac pocket via hydrogen bonding to a conserved asparagine and occupancy of the WPF shelf region.
Selectivity dimensions: Isoform (BRD4 vs BRD2/3), domain (BD1 vs BD2), and off-family bromodomains (e.g., BRD9/7/TFIIF) are common selectivity axes. Some probes are BD1- or BD2-biased, which differentially impact transcriptional programs.
Counterscreens: Thermal shift assays across a bromodomain panel, BROMOscan, or fluorescence polarization with diverse Kac peptides help establish selectivity profiles.
Cellular target engagement: CETSA/NanoBRET and occupancy-based displacement of Kac-peptide tracers are standard.
Caution
Without specific data for this SKU, no claims are made regarding potency (Kd, IC50), residence time, or selectivity ratios. For compound-specific specificity, consult primary references linked to PubChem CID 86277843 if available.
Frequently Asked Questions
What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is E610198. InChIKey WGMDCNPABCIZCD-UTKZUKDTSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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