3D Diverse Fragment Library
Fragment-based drug discovery (FBDD) is well suited for discovering both drug leads and chemical probes of protein function. 3-dimensionality (3D) diversity is pivotal because the molecular shape is one of the most important factors in molecular recognition by a biomolecule. There is a developing appreciation that 3D fragments could offer opportunities that are not provided by 2D fragments.
MCE 3D Diverse Fragment Library consists of 5,400 non-flat fragment-like molecules (average Fsp3 value 0.58). More than 4,700 fragment compounds contain at least one chiral center in the structure. The key concepts that underlie the library design were 3D shape, structural diversity, reactive functionality and fragment-like. This 3D Diverse Fragment Library brings higher fragment hit optimization and increases the likelihood to find innovative hits in FBDD.
For pre-dissolved solutions, 10 mM for compounds with the solubility not lower than 10 mM, and 2 mM for compounds with solubility between 2 mM and 10 mM.
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Description & Advantages
• This library consists of more than 5,279 fragments. Among them, 292 are bridged-fragments, 298 are spiro-fragments.
• More than 4,700 fragments contain at least one chiral center in the structure.
• More than 4,200 fragments meet strict Astex Rule of Three criteria (MW≤300, cLogP≤3, hydrogen bond donors≤3, hydrogen bond acceptors≤3).
• Principal Moments of Inertia (PMI) analysis of 3D criteria.
• Fragment Compounds were selected by dissimilarity search (Tanimoto coefficient of 0.91).
• Passed MedChem filters to remove pan assay interference compound (PAINS) motifs, toxicophores or other inappropriate chemical structures.
• NMR and HPLC validated to ensure high purity and quality.
Product Details
A collection of 5,400 compounds supplied as pre-dissolved DMSO solutions.
Solution: 5,212 compounds supplied in 10 mM solution, 14 compounds supplied in 2 mM solution.
96- or 384-well Plate with Peelable Foil Seal; 96-well Format Sample Storage Tube With Screw Cap and Optional 2D Barcode.
Documentation
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Composition
Amino Acid Derivatives (268)
Drug Intermediate (160)
Endogenous Metabolite (119)
Apoptosis (68)
Bacterial (62)
PROTAC Linkers (50)
Autophagy (32)
GABA Receptor (21)
Fungal (18)
Parasite (17)
nAChR (16)
NF-κB (16)
Antibiotic (15)
Drug Derivative (15)
HIV (15)
Adrenergic Receptor (14)
DNA/RNA Synthesis (13)
MOFs (13)
COX (12)
iGluR (12)
Drug Metabolite (11)
Calcium Channel (10)
Ferroptosis (10)
Interleukin Related (10)
p38 MAPK (10)
Drug Isomer (9)
Influenza Virus (9)
Keap1-Nrf2 (9)
mGluR (9)
TNF Receptor (9)
Cytochrome P450 (8)
Tyrosinase (8)
5-HT Receptor (7)
Akt (7)
Caspase (7)
HSV (7)
PI3K (7)
ERK (6)
Fluorescent Dye (6)
JNK (6)
mTOR (6)
Sigma Receptor (6)
TRP Channel (6)
HCV (5)
Molecular Glues (5)
Orthopoxvirus (5)
RIP kinase (5)
Sodium Channel (5)
ADC Payload (4)
Bcl-2 Family (4)
MDM-2/p53 (4)
Ras (4)
SARS-CoV (4)
STAT (4)
ADC Linker (3)
Aldose Reductase (3)
Beta-lactamase (3)
CDK (3)
Glycosidase (3)
HBV (3)
IFNAR (3)
Insecticide (3)
JAK (3)
mAChR (3)
MEK (3)
PARP (3)
Sirtuin (3)
TGF-beta/Smad (3)
Topoisomerase (3)
Virus Protease (3)
Acyltransferase (2)