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Home Compound Sets

Compound Sets


You can order full set or selected subset based on your criteria. All compounds are supplied as powders, solutions, or dry films. Please contact us at sales@chem-space.com for more information.
Compound Sets Number of Compounds Select sets to download
   

All

3D-Shaped Fragments    
In-Stock 3D-Shaped Fragments 3 798
Acid Fragments    
In-Stock Acid Fragments 18 590
Amine Fragments    
In-Stock Amine Fragments 18 139
Covalent Fragments    
In-Stock Covalent Fragments 25 237
Fluorine Fragments    
In-Stock Fluorine Fragments 29 848
Heavy Fragments    
In-Stock Heavy Fragments 7 372
Saturated Fragments    
In-Stock Saturated Fragments 16 438
Selected Fragments    
In-Stock Selected Fragments 19 807
Spiro Fragments    
In-Stock Spiro Fragments 6 231
Tiny Fragments    
In-Stock Tiny Fragments 2 762
General Fragments    
In-Stock General Fragments 160 118
Compound Sets Number of Compounds Select sets to download
   

All

Freedom Space 3.0    
Freedom Space 3.0 4 999 512 444
Screening Compound Catalog    
Screening Compound Catalog 7 456 971
Lead-Like compounds 1 327 112
(NEW!) Natural-Like Compound Set 60 921
Bioactive Rings Focused Collection    
Rings selected molecule 9 085
ChEMBL analogs    
ChEMBL actives In-Stock 36 510
ChEMBL analogs 109 965
CNS-Focused Library    
In-Stock CNS-Focused library 263 528
Drug Impurities Library    
Drug Impurities 329
Fight COVID19 libraries    
P1: SARS-CoV2 protease inhibitor-like molecules 1 689
P2: SARS-CoV protease inhibitor-like molecules 59 148
P3: In-Stock SARS-CoV-2 protease inhibitors 5 346
GPCRs Targeted Library    
GPCRs Targeted Library 112 281
High QED compounds    
In-Stock High QED compounds 455 727
Ion Channels Targeted Library    
Ion Channels Targeted Library 36 728
Legacy Screening Library    
Legacy Screening Library 1 760 285
Macrocyclic Compounds    
Macrocyclic Compounds set 26 278
Metal Chelators Library    
In-Stock Metal Chelators Library 124 025
Phenotypic Screening Set    
In-Stock Phenotypic Screening set 36 302
PPI Modulators    
In-Stock PPI Modulators 6 255
Protein Kinases Targeted Libraries    
Allosteric Protein Kinases Targeted Library 12 138
General Protein Kinases Targeted Library 20 091
Scaffold-Derived Set    
Scaffold-Derived set 11 064
Targeted Libraries    
Targeted Libraries 2 181
Compound Sets Number of Compounds Select sets to download
   

All

Building Blocks for DEL    
Novel DEL-compatible Building Blocks 3 375
In-Stock Bifunctional Cores for DEL 68 203
In-Stock Trifunctional Cores for DEL 2 241
In-Stock Decorators for DEL 176 869
Bioisosteric Replacements    
Carboxylic Acid Bioisosteres 378
tert-Butyl Group Bioisosteres 158
meta-Substituted Benzene Bioisosteres 257
ortho-Substituted Benzene Bioisosteres 115
para-Substituted Benzene Bioisosteres 481
Compound Sets Number of Compounds Select sets to download
   

All

NexMR Fragment Library    
NexMR Fragment Library 480
REAL Fragment Pre-Plated Library    
REAL Fragment Pre-Plated Library 4 960
ChEMBL Actives Pre-Plated Library    
ChEMBL Actives Pre-Plated Library 4 778
CNS Pre-Plated Focused Library    
CNS Pre-Plated Focused Library 12 820
Covalent Fragments Pre-Plated Library    
Covalent Fragments Pre-Plated Library 1 360
Drug Repurposing Pre-plated Library    
Pre-plated Drug Repurposing Library 4 015
Extended HTS Pre-Plated set    
Extended HTS set 338 552
General Pre-Plated Library    
General Pre-Plated Library 862 899
GPCRs Targeted Pre-Plated Library    
GPCRs Targeted Pre-Plated Library 8 617
High QED Compounds Pre-Plated Library    
High QED Compounds Pre-Plated Library 48 012
Hit Discovery set    
HD Drug-Like subset 57 280
HD Fragments subset 960
HD Lead-Like subset 4 480
HD Representative subset 4 800
HD Unique subset 4 480
HD Full set 72 000
Ion Channels Targeted Pre-Plated Library    
Ion Channels Targeted Pre-Plated Library 3 236
Lead-like Compounds Pre-Plated Library    
Lead-like Compounds Pre-Plated Library 122 453
Natural Product-Like Compounds Pre-Plated Library    
Natural Product-Like Compounds Pre-Plated Library 4 697
Phenotypic Screening Compounds Pre-Plated Library    
Phenotypic Screening Compounds Pre-Plated Library 4 777
RNA-Targeted Library    
Pre-Plated RNA-Targeted library 2 400
Compound Sets Number of Compounds Select sets to download
OpenDEL - Billions in A Vial!    
HitGen OpenDEL 2 000 000 000
Compound Sets Number of Compounds Select sets to download
PROTACs    
PROTACs Anchors 257
PROTACs Linkers 702
Compound Sets Number of Compounds Select sets to download
   

All

Covalent Modifiers    
In-Stock Covalent Modifiers 164 342
Cysteine-targeted Covalent Modifiers    
In-Stock Cysteine-Targeted Covalent Modifiers 83 969
Lysine-targeted Covalent Modifiers    
In-Stock Lysine-Targeted Covalent Modifiers 69 632

Sets by Warhead:

α-Trifluorophenyl Alkene
   
α-Trifluoromethyl Alkene 50
α,β-Unsaturated Amide    
α,β-Unsaturated Carbonyl Amide Alkenyl Substituted 24 222
α,β-Unsaturated Carbonyl Amide Alkynyl 2 213
α,β-Unsaturated Carbonyl Amide Vinyl 23 323
α,β-Unsaturated Ester    
α,β-Unsaturated Carbonyl Ester Alkenyl Substituted 8 326
α,β-Unsaturated Carbonyl Ester Alkynyl 270
α,β-Unsaturated Carbonyl Ester Vinyl 133
α,β-Unsaturated Ketone    
α,β-Unsaturated Carbonyl Ketone Alkenyl Substituted 5 187
α,β-Unsaturated Carbonyl Ketone Alkynyl 29
α,β-Unsaturated Carbonyl Ketone Vinyl 41
α,β-Unsaturated Nitrile    
α,β-Unsaturated Nitrile Alkenyl Substituted 109
α,β-Unsaturated Nitrile Alkynyl 9
α,β-Unsaturated Sulfone    
α,β-Unsaturated Sulfone Alkenyl Substituted 593
α,β-Unsaturated Sulfone Alkynyl 1
α,β-Unsaturated Sulfone Vinyl 251
α,β-Unsaturated Sulfonic Acid    
α,β-Unsaturated Sulfonic Acid Alkenyl Substituted 16
α,β-Unsaturated Sulfonic Acid Vinyl 6
α,β-Unsaturated Sulfonyl Amide    
α,β-Unsaturated Sulfonyl Amide Alkenyl Substituted 1 477
α,β-Unsaturated Sulfonyl Amide Alkynyl 3
α,β-Unsaturated Sulfonyl Amide Vinyl 594
α,β-Unsaturated Thioester    
α,β-Unsaturated Thioester Alkenyl Substituted 3
β-Lactam    
β-Lactam 1 239
β-Lactone    
β-Lactone 32
2-Nitrilodiazine    
2-Nitrilodiazine 276
Acyl Halide    
Acyl Halide 1 658
Aldehyde    
Common warheads in proteolytic enzyme inhibitors, used in the modification of lysine residues in proteomics.    
Aldehyde 17 027
Aldehyde Protected 3 937
Alkenyl Halide    
Alkenyl Halide 2 992
Alkyl Halide    
Abundant in approved and investigational drugs, cysteine alkylation agents. Used in kinase inhibitors design, mechanism-based inhibitors and much more.    
Alkyl Halide 1 747
Alkyne    
Alkyne 21 683
Alkynyl Halide    
Alkynyl Halide 44
Aziridine    
Aziridine 614
Boronic Acid    
Warheads for catalytic serine or threonine residues, as exemplified by the approved proteasome inhibitor bortezomib.    
Boronic Acid 7 215
Boronic Ester    
Boronic Ester 7 837
Carbamate    
Carbamate 26 077
Cyanoacrylamide    
Cyanoacrylamide 2 505
Disulfide    
Disulfide 910
Fluorosulfamide    
Fluorosulfamide 1 256
Fluorosulfate    
Fluorosulfate 499
Imidoyl Halide    
Imidoyl Halide 253
Isocyanate    
Isocyanate 877
Isothiocyanate    
Isothiocyanate 684
Oxetane    
Popular warhead to target different types of proteases and glycosidases, cysteine alkylation. Approved oxetane-based drugs – carfilzomib, fosfomycin.    
Oxetane 5 915
Oxirane    
Oxirane 1 378
Quinone    
Quinone ortho 60
Quinone para 565
Succinate    
Succinate 275
Sulfonyl Fluoride    
Addressing the ε-amino group of lysines, targeting tyrosine, activated serine, or threonine residues, reactive toward cysteine and histidine side chains.    
Sulfonyl Fluoride 2 154
Thiocarbamate    
Thiocarbamate 97
Thioester    
Thioester 14
Thiol    
Thiol Alkyl 1 106
Thiol Aryl 12 223
Thiourea    
Thiourea 10 482