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Purchasable Bioactives

Purchasable bioactives are the purchasable compounds withing annotated catalogs of compounds with biological activity. The annotated catalog does not sell the compounds, but other vendors do. We intersect bioactive chemical space and purchasable chemical space right here. These databases have been provided to us under collaborative agreements with each respective vendor. Molecules in the original catalogs may not appear in ZINC because they do not pass our filters, or they have not been processed yet. ZINC may be used free of charge for research by individuals and institutions. More about ZINC subsets is here. Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC, you may not redistribute major portions of ZINC without the express written permission of John Irwin. Additional usage notes may be found below the table.
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(click to browse ZINC)

Vendor Information

Name
Email
Phone
Fax

Catalog Information

Source entries
Version/Date

ZINC Information

Loaded
Filtered
Sole source
Depleted

Diversity Information

Cluster representatives
at a given Tanimoto cutoff

BindingDB.org
none 
p.not for sale
f.not for sale
474635
2014-05-13
93345 download
12572
9232
NYA
90%:53044
80%:36045
70%:19906
60%:7867
Bitter DB
no email 
p.no phone
f.no fax
580
2012-11-01
545 download
16
40
NYA
90%:369
80%:303
70%:250
60%:185
ChEBI
no email 
p.no phone
f.no fax
16563
2012-01-26
7457 download
2072
1119
NYA
90%:3871
80%:2614
70%:1688
60%:1045
ChEMBL DrugStore
no email 
p.no phone
f.no fax
8190
2013-02-20
5576 download
428
1083
NYA
90%:3569
80%:2802
70%:2163
60%:1421
Collaborative Drug Discovery
no email - not a vendor 
p.no phone
f.no fax
1412817
2013-03-18
1488435 download
13938
120109
NYA
90%:433545
80%:172173
70%:42850
60%:7561
DrugBank-approved
not for sale 
p.phone
f.not for sale
1408
2012-01-26
1629 download
85
94
NYA
90%:1040
80%:876
70%:729
60%:547
DrugBank-experimental
not for sale 
p.phone
f.not for sale
5046
2012-01-26
4473 download
897
705
NYA
90%:2303
80%:1816
70%:1401
60%:982
DrugBank-nutriceuticals
not for sale 
p.phone
f.not for sale
75
2012-01-26
89 download
3
10
NYA
90%:53
80%:43
70%:36
60%:29
DrugBank-Street Drugs
no email 
p.no phone
f.no fax
172
2012-01-26
218 download
0
38
NYA
90%:103
80%:81
70%:59
60%:43
DrugBank-withdrawn
not for sale 
p.phone
f.not for sale
66
2012-01-26
76 download
3
1
NYA
90%:56
80%:55
70%:55
60%:52
FDA-approved drugs (via DSSTOX)
no email 
p.N/A
f.N/A
1217
2012-07-25
1985 download
163
361
NYA
90%:795
80%:660
70%:542
60%:400
HMDB Endogenous
not for sale 
p.no phone
f.no fax
29332
2014-03-11
6606 download
11891
1037
NYA
90%:2206
80%:1267
70%:734
60%:439
Human Metabolome Database
not for sale 
p.phone
f.not for sale
3176
2013-08-13
2081 download
439
366
NYA
90%:855
80%:509
70%:316
60%:204
IBM Patent Data
email 
p.phone
f.fax
499997
2012-12-24
31340 download
6659
10752
NYA
90%:18061
80%:10870
70%:5018
60%:2072
IUPHAR Database
no email, not a vendor 
p.no phone, not a vend
f.no fax, not a vendor
3491
2012-10-11
2344 download
250
346
NYA
90%:1514
80%:1280
70%:1075
60%:823
KEGG via PubChem
no email 
p.no phone
f.no fax
19960
2011-11-28
10490 download
2242
1971
NYA
90%:5707
80%:4015
70%:2725
60%:1674
Lipidomics
no email 
p.no phone
f.no fax
37328
2015-02-12
4438 download
20893
1326
NYA
90%:908
80%:438
70%:230
60%:125
NIH Clinical Collection
email 
p.phone
f.fax
446
2013-01-15
522 download
23
9
NYA
90%:386
80%:355
70%:327
60%:272
NPC (NCGC Pharma)
email 
p.phone
f.fax
2994
2012-03-13
3277 download
133
232
NYA
90%:2146
80%:1708
70%:1306
60%:859
Nubbe Natural Products
email 
p.phone
f.fax
643
2013-01-28
147 download
19
22
NYA
90%:91
80%:72
70%:58
60%:47
PDSP via PubChem
email 
p.phone
f.fax
2871
2012-05-16
2610 download
75
671
NYA
90%:1802
80%:1583
70%:1307
60%:915
Prous via PubChem
email 
p.phone
f.fax
5487
2012-05-25
2925 download
498
579
NYA
90%:2205
80%:1929
70%:1663
60%:1294
SMDC Iconix
no email 
p.no phone
f.no fax
909
2012-02-20
996 download
45
14
NYA
90%:713
80%:608
70%:519
60%:420
SMDC Pharmakon
no email 
p.no phone
f.no fax
1600
2012-04-06
2176 download
192
7
NYA
90%:1158
80%:951
70%:751
60%:525
StreptomeDB
no email 
p.no phone
f.no fax
2444
2013-01-26
739 download
511
158
NYA
90%:405
80%:330
70%:250
60%:186
UMBBD
no email 
p.no phone
f.no fax
1319
2011-12-05
793 download
172
104
NYA
90%:460
80%:311
70%:180
60%:112
Npedia
no email 
p.no phone
f.no fax
13000
2013-02-22
1710 download
1813
575
NYA
90%:904
80%:692
70%:529
60%:362
The following limits are in effect:
  • Molecules per mol2 or SDF format file: 100,000
  • Entries per flexibase file 20,000
  • Typical size of mol2/sdf/flexibase files: 20 to 100 MB
  • Number of large files that may be downloaded concurrently: 2
In the downloads above, we offer four formats: SMILES, mol2, SDF, and flexibase formats. Most docking programs we know of use mol2. We urge you to not download Flexibaseunless you are using DOCK3.5.54.

We have generated protonated forms in 3 pH ranges. The reference structure ("ref") is a single representative structure at pH 7. The middle pH range ("mid") contains additional protonated forms obtained by titrating protons with pKa between 5.75 and 8.25. The low pH range ("lo") contains additional protonated forms between pH 4.5-7 and the high pH range ("hi") contains additional protonation forms between pH 7-9.5.

Databases are divided into chunks for easier download. mol2 and sdf slices are 100MB or less uncompressed. Flexibase are 160MB or less uncompressed.

To download all files in the usual pH range (5.75-8.25) use "Usual". To download databases for metalloenzymes use "Metal", which adds the pH range 7-9.5 to usual above. For the entire pH range 4.5-9.5 please use "All".

We also offer tables of Molecular Properties, purchasing information, and Inchi files.

A product of BCIRC, the Bioinfomatics and Chemical Informatics Research Center @ UCSF. Last updated Aug 6, 2009. questions and discussion to zinc-fans at docking.org; bug reports to support at docking.org; any other correspondence to comments at docking.org. Terms of use. Privacy policy.