ZINC26:Databases: Difference between revisions

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== Purchasable Catalogs in ZINC26 ==
== Purchasable Catalogs in ZINC26 ==
[[ZINC26:Purchasable Databases]]
[[ZINC26:Bioactive Databases]]
== Catalogs included in Batch search ==


{| class="wikitable"
{| class="wikitable"
|-
|-
! Vendor !! Catalog !! size !! status !! Date
! Batch Category !! # files !! size !! Catalogs
|-
|-
| Enamine || REAL|| 72B  || 33.8M (14.7M unique) || "only" 1 B "squeaky clean" molecules.
| Purchasable || 51 || 300B || Enamine REAL, ChemSpace FS5, WuXi GalaXi,
|-
|-
| Chem-Space || Freedom Space 5 || 30B || 248M (105M unique)
| Bioactive || 3 || 1M || Drugbank, ChEMBL 1uM, Coconut, other NP
|-
| WuXi ||  GalaXi ||  29B || must check || July 2026
|-
| OnePot ||  20M ||  20B || expecting update this week || comments
|-
| XtalPi || VAST ||  20B || good || comments
|-
| Various || In Stock ||  20M || needs updating || see table below
|-
| Various || Covalent ||  20M || needs updating || see table below
|-
|-
| Various || BB ||  20M || needs updating || see table below
|-
| - ||  Total || 100B || 
|}
|}


== Annotated Catalogs in ZINC26 ==  
== BB Catalog Detail ==  


{| class="wikitable"
{| class="wikitable"
|-
|-
! Category !! Catalog !! size !! date !! comments
! Vendor !! Catalog !! size !! status !! Date
|-
|-
| inVitro || ChEMBL 36 1uM ||  700K || July 2025 || other constraints apply
| Chem-Space|| In-Stock ||  500K  ||
|-
|-
| inVivo || DrugBank ||  10K || March 2026 || update annually or better
| MolPort  || In-Stock ||  2M ||
|-
|-
| Natural ||  Cocounut ||  715K || May 2026 || update quarterly if possible
| Enamine||  FastMADE ||  120M ||  
|-
|-
| Natural ||  catalog2 ||  xx || xx || xx
| Enamine ||  MADE |  1.35B ||  
|-
|-
| Total || 1M ||
| - ||  Total || 100B ||
|}
|}
Question: how many BB are there that are not covered by the above:  Molport+ChemSpace+MADE ?
We don't know, but we will find out.


== Catalogs included in Batch search ==
== Covalent Catalog Detail ==  


{| class="wikitable"
{| class="wikitable"
|-
|-
! Batch Category !! # files !! size !! Catalogs
! Vendor !! Catalog !! size !! status !! Date
|-
|-
| Purchasable || 51 || 300B || Enamine REAL, ChemSpace FS5, WuXi GalaXi,
| Enamine || Covalent || 1B
|-
| Bioactive || 3 || 1M || Drugbank, ChEMBL 1uM, Coconut, other NP
|-
|-
| - ||  Total || 1B || 
|}
|}
So far, Enamine is the only reliable covalent vendor. There are in stock and on demand compounds.
Let's add any other covalent vendors here, but warhead. Maybe we can fish them out of commercially available compounds?




Latest revision as of 19:45, 25 September 2026

Here are the databases currently included in ZINC26, as well as which are included in batch searches.

Purchasable Catalogs in ZINC26

ZINC26:Purchasable Databases

ZINC26:Bioactive Databases

Catalogs included in Batch search

Batch Category # files size Catalogs
Purchasable 51 300B Enamine REAL, ChemSpace FS5, WuXi GalaXi,
Bioactive 3 1M Drugbank, ChEMBL 1uM, Coconut, other NP

BB Catalog Detail

Vendor Catalog size status Date
Chem-Space In-Stock 500K
MolPort In-Stock 2M
Enamine FastMADE 120M
Enamine 1.35B
- Total 100B

Question: how many BB are there that are not covered by the above: Molport+ChemSpace+MADE ? We don't know, but we will find out.

Covalent Catalog Detail

Vendor Catalog size status Date
Enamine Covalent 1B
- Total 1B

So far, Enamine is the only reliable covalent vendor. There are in stock and on demand compounds. Let's add any other covalent vendors here, but warhead. Maybe we can fish them out of commercially available compounds?


Cluster_7:Libraries

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