> 5 million in-stock compounds

Whether you’re diving into computational chemistry or leading screening efforts, MolPort equips you with indispensable tools for:

  • Diversity Analysis
  • Clustering
  • Virtual Screening and Docking
  • Machine Learning

Databases are provided as SD files or SMILES format for easy use with almost all computational chemistry software.

2D Compound Data

Delve into Molport’s curated and standardized commercially available compound 2D database. Pick the version that is most suitable to your needs, starting from basic to premium levels, offering varying degrees of granularity:

Basic 2D:

Access to:

  • 2D Structure files (SDfile/SMILES)
  • Molport ID
  • Direct links to compound pages in our online database

Professional 2D

Access includes everything in Basic, plus:

  • Stock amount
  • Lead time
  • Price range by pack size
  • Dedicated folder on Natural compounds
  • Dedicated folder on Building block functional groups

Click to request access to Basic or Professional 2D database

More details about 2D Basic & Professional database

Premium 2D:

Access includes everything in Basic+ Professional plus:

  • Supplier & catalog ID
  • QC
  • Compound state
  • Price per unit

3D Conformer data

They consist of conformational models of the drug-like molecules available from MolPort.  Each molecule is standardized for protonation state, and conformations are generated using RDkit’s functionality. The maximum size of the conformational model for any compound is dependent on its flexibility.

Choose the database that suits  your needs:

Standard 3D

  • Access includes
  • 3D Structure
  • Molport ID
  • Stock amount
  • QC
  • Compound state
  • Price ranges

Premium 3D

You can elevate your analysis with additional insights such as unit pricing, empowering precise cost-benefit assessments, and strategic decision-making. Access includes everything in Standard 3D plus the Price per unit.

Want to learn more and access the database?

Unlock the power of comprehensive analysis with MolPort’s 2D and 3D databases, tailored to fuel your research endeavors and drive impactful discoveries.

Please contact us at info@molport.com or book a call.