Compound Collection Enhancement

Enamine is a reliable partner for compound collection enhancement (CCE) programs providing a full cycle of services from development of the initial concept in close collaboration with customer and synthesis of the scaffolds to parallel chemistry and compound management of the library compounds.

We offer:

  • Business model adaptable for each customer – fee-for-service, FTE-based or mixed.
  • Flexible design – based on the customer’s template(s) or our own scaffold collection, or focused on special compound classes such as covalent ligands or macrocycles. We can reshape the compound collection using advanced chemoinformatics tools according to virtually any selection criteria.
  • Diversity and speed – we can rely on the world’s largest collection of stock Building Blocks (around 200K) to construct the target cores and to decorate them.
  • Experience – we are highly skilled in both parallel chemistry and complex multistep synthetic projects, with >2 000 customers varying from small biotech and academia to big pharma.
  • Quality control and logistics – we perform reversed-phase preparative HPLC purification on all synthesized compounds to assure they meet purity requirements (usually 90% or 95% pure). Their quality is controlled with LCMS and up to 100% with 1H NMR. The compounds can be delivered in virtually any containers, including those received from a customer and assay-ready plates for immediate screening.

Please contact us at This email address is being protected from spambots. You need JavaScript enabled to view it. for more information and quotes on our service.

Bioactive Compounds

Bioactive Compounds

Versatile product to use in Drug Discovery

1 454 compounds

Our unique collection of 1 454 bioactive and reference substances were carefully collected, verified by cross-references and supported with full description for each molecule.

Request

  • All activity data are supported for each compound including references to the sources.
  • Includes enzyme inhibitors, receptor ligands, and ion channel regulators. Specific focused subsets on target types and therapeutic areas are available.
  • Do not contain FDA-approved drugs.
  • Covers various activity areas, such as GPCRs, Transporters, Ion Channels, Immuno-Oncology, Microbiology and Virology, Inflammation, Kinases etc.
  • Detailed compound information with structure, target, activity, and brief description.
  • All compounds purified by HPLC, purity confirmed by NMR and HP-LCMS analytical data.

Therapeutic areas

Target distribution

Catalog ID
Compounds
Amount
Formats
Price

Catalog #

BAC-1454-0-Y-10

# of compounds

1 454

Amount

Assay-ready plates,
≤ 2 µL of 10 mM
DMSO solutions

Plates and format

384-well plates, 320 compounds per plate,
first two and last two columns empty

Request a quote

Request a quote

Catalog #

BAC-1454-50-X-10

# of compounds

1 454

Amount

50 µL of 10 mM
DMSO stock solutions

Plates and format

384-well or 96-well plates:
first and last columns empty

Request a quote

Request a quote

*Y - 384-well plate
*X - 96-well plate

Fragments with confirmed aqueous solubility

Fragments with confirmed aqueous solubility

Ultimate tool for fragment screening

7 500 compounds

Solubility is critically important for fragment-based screening; assured solubility of fragments at high concentrations can prevent a number of issues during the screening procedure. We have confirmed experimentally aqueous solubility for 7 500 fragments in standard phosphate buffer at 1 mM; measurements were performed using nephelometry-based method. Representative subset of 3 000 compounds was designed using multi-vectoral diversity selection.

Key features:

  • High structural diversity was achieved via two approaches: diversity selection using fingerprint-based Tanimoto distance and molecular framework frequency analysis. Compounds bearing trivial and abundant chemotypes were removed to enhance novelty of the set.
  • Guaranteed aqueous solubility at 1 mM in PBS buffer and at 200 mM in DMSO
  • Soluble Fragment Diversity Set can be readily followed with analogues either from stock or from validated syntheses. All required building blocks are available from Enamine stock.

Examples of the molecules in the library

DKK-1 Inhibitors Library

DKK-1 Inhibitors library

#

3 010 compounds

We used both docking and ligand-based approaches to assemble this subset. Specifically, the DKK1/LRP6 protein-protein interaction (PPI) interface was utilized to select matching ligands from our selection of drug-like compounds (4 223 181 total available molecules). For the docking approach we took into consideration data on analogues of NCI8642, a reported DKK-1/LRP6 interaction inhibitor. Specifically, we focused our design on topological and charge distribution features of the critical Dkk-1 loop that binds to LRP6. We reasoned that blocking/destabilizing this loop feature of the DKK-1/LRP6 PPI may yield modulators and/or activators of Wnt signaling while maintaining ‘normal’ Wnt-Fz-LRP6 signaling.

Fig. 1.Binding interface between LRP6 protein and representative ligand from the focused subset.

For the ligand-based approach we used known DKK-1 inhibitor WAY 262611.

Total library size is 3 014 lead-like compounds.

Fig. 2.(a) Pharmacophore model based on WAY-316606; orange – aromatic/heteroaromatic groups, green-hydrophobic pharmacophore (halogen, CF 3, CHF 2, Me, Et, iPr etc.), blue-positively charged moiety ( +NH 3Alk, +NH 2Alk 2, +NHAlk 3etc.); (b) Superposition of WAY-316606 and our pharmacophore construct used in (sub)library design.

[submenu-wnt-lib][/submenu-wnt-lib]

sp3 Rich Fragment Library

sp3 Rich Fragment Library

The world-largest and most diverse

50 272 compounds

Since 2000s, when the “Escape from Flatland” concept implying increase of saturation degree (Fsp3) and presence of chiral centers was introduced, numerous medicinal chemistry projects involving design and screening of sp3-enriched structures have appeared.

sp3 rich Fragments have been selected from Enamine Screening & Building Blocks Collections by applying strict Ro3 criteria, with Fsp3 cutoff at 0.47, and standard industry affiliated filters including PAINS. The final set of compounds has been evaluated to exclude simple reagents and trivial chemotypes resulting in a library of over 50 272 small molecules available for cherry-picking. Since the fragments with aromatic moieties are believed to demonstrate improved hit rate in screening, the set was enriched with compounds having the optimal Fsp3 values (0.47–0.75).

Novelty, high chemical and structural diversity of Enamine's sp3 rich fragments will make more efficient any search of new ligands for challenging targets.

Request

Examples of the molecules

FOLLOW US

Contact us

I have read and agree with Privacy Policy of Enamine

Send me details