ZINC26:Databases: Difference between revisions
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| XtalPi || VAST || 20B || good || comments | | XtalPi || VAST || 20B || good || comments | ||
|- | |- | ||
| Various || In Stock || 20M || needs updating || | | Various || In Stock || 20M || needs updating || see table below | ||
|- | |- | ||
| Total || | | Various || Covalent || 20M || needs updating || see table below | ||
|- | |||
| Various || BB || 20M || needs updating || see table below | |||
|- | |||
| - || Total || 100B || | |||
|} | |} | ||
== Annotated Catalogs in ZINC26 == | == Annotated Catalogs in ZINC26 == | ||
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{| class="wikitable" | {| class="wikitable" | ||
|- | |- | ||
! | ! Batch Category !! # files !! size !! Catalogs | ||
|- | |- | ||
| | | Purchasable || 51 || 300B || Enamine REAL, ChemSpace FS5, WuXi GalaXi, | ||
|- | |- | ||
| | | Bioactive || 3 || 1M || Drugbank, ChEMBL 1uM, Coconut, other NP | ||
|- | |- | ||
| | |} | ||
== In-Stock Catalog detail == | |||
We have 100s of vendors. | |||
{| class="wikitable" | |||
|- | |||
! Vendor !! Catalog !! size !! status !! Date | |||
|- | |- | ||
| | | Various || In Stock || 20M || needs updating || see table below | ||
|- | |- | ||
| | | Various || Covalent || 20M || needs updating || see table below | ||
|- | |- | ||
| Various || | | Various || BB || 20M || needs updating || see table below | ||
|- | |- | ||
| Total || | | - || Total || 100B || | ||
|} | |} | ||
== BB Catalog Detail == | |||
{| class="wikitable" | |||
|- | |||
! Vendor !! Catalog !! size !! status !! Date | |||
|- | |||
| Chem-Space|| In-Stock || 500K || | |||
|- | |||
| MolPort || In-Stock || 2M || | |||
|- | |||
| Enamine|| FastMADE || 120M || | |||
|- | |||
| Enamine || MADE | 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 == | |||
{| class="wikitable" | |||
|- | |||
! 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]] | [[Cluster_7:Libraries]] | ||
Back to [[ZINC26:Help]] | Back to [[ZINC26:Help]] | ||
[[Category:ZINC26]] | [[Category:ZINC26]] | ||
Latest revision as of 18:34, 24 July 2026
Here are the databases currently included in ZINC26, as well as which are included in batch searches.
Purchasable Catalogs in ZINC26
| Vendor | Catalog | size | status | Date |
|---|---|---|---|---|
| Enamine | REAL | 72B | 33.8M (14.7M unique) | "only" 1 B "squeaky clean" molecules. |
| Chem-Space | Freedom Space 5 | 30B | 248M (105M unique) | |
| 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
| Category | Catalog | size | date | comments |
|---|---|---|---|---|
| inVitro | ChEMBL 36 1uM | 700K | July 2025 | other constraints apply |
| inVivo | DrugBank | 10K | March 2026 | update annually or better |
| Natural | Cocounut | 715K | May 2026 | update quarterly if possible |
| Natural | catalog2 | xx | xx | xx |
| Total | 1M |
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 |
In-Stock Catalog detail
We have 100s of vendors.
| Vendor | Catalog | size | status | Date |
|---|---|---|---|---|
| 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 |
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?
Back to ZINC26:Help