UCSF

Purchasable Bioactive Compounds (29 in total)

Purchasable Bioactive Compounds (PBCs) are compounds in annotated catalogs that are also purchasable from one or more vendors. PBCs are thus the intersection of medicinal chemistry space and purchasable chemical space. You may also be interested in the Special Subsets which focus on bioactives.

 

These databases have been provided to us under collaborative agreements with each respective catalog owner. Catalogs have been filtered for drug discovery relevance, and thus compounds in the original catalog may not be in ZINC. Some documentation on ZINC subsets is available.

 

ZINC may be used free of charge for research by individuals and institutions. 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.

Vendor Name Last
Updated		 Purchasability Vendor Catalog Size ZINC Entries Filtered Unique Browse Download Usual Subset
BindingDB.org BindingDB.org 2014-05-13 Not for Sale (Annotated) 474635 93345 12572 9232 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Bitter DB Bitter DB 2013-02-24 Not for Sale (Annotated) 580 545 16 40 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChEBI ChEBI 2012-01-26 Not for Sale (Annotated) 16563 7457 2649 1119 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChEMBL DrugStore ChEMBL DrugStore 2013-02-22 Not for Sale (Annotated) 8190 5576 341 1083 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Collaborative Drug Discovery Collaborative Drug Discovery 2013-03-18 Not for Sale (Annotated) 1412817 1488435 13938 120109 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DiPeptides (Hao) DiPeptides (Hao) 2013-02-24 Collaborations Only 5922 1233 0 394 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-approved DrugBank-approved 2013-02-22 Not for Sale (Annotated) 1408 1629 54 94 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-experimental DrugBank-experimental 2013-02-22 Not for Sale (Annotated) 5046 4473 58 705 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-nutriceuticals DrugBank-nutriceuticals 2013-02-22 Not for Sale (Annotated) 75 89 4 10 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-Street Drugs DrugBank-Street Drugs 2013-02-22 Not for Sale (Annotated) 172 218 0 38 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-withdrawn DrugBank-withdrawn 2013-02-22 Not for Sale (Annotated) 66 76 3 1 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
FDA-approved drugs (via DSSTOX) FDA-approved drugs (via DSSTOX) 2013-02-22 Not for Sale (Annotated) 1217 1985 163 361 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Endogenous HMDB Endogenous 2014-03-11 Not for Sale (Annotated) 29332 6606 11891 1037 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Human Metabolome Database Human Metabolome Database 2013-08-13 Not for Sale (Annotated) 3176 2081 15642 366 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
IBM Patent Data IBM Patent Data 2013-02-23 Not for Sale (Annotated) 499997 31340 6659 10752 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
IUPHAR Database IUPHAR Database 2013-02-24 Not for Sale (Annotated) 3491 2344 250 346 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
KEGG via PubChem KEGG via PubChem 2013-02-23 Not for Sale (Annotated) 19960 10490 1415 1971 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Lipidomics Lipidomics 2015-02-12 Not for Sale (Annotated) 37328 4438 20893 1326 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NIH Clinical Collection NIH Clinical Collection 2013-02-22 Not for Sale (Annotated) 446 522 23 9 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NPC (NCGC Pharma) NPC (NCGC Pharma) 2013-02-22 Not for Sale (Annotated) 2994 3277 133 232 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Nubbe Natural Products Nubbe Natural Products 2013-02-22 Not for Sale (Annotated) 643 147 19 22 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
PDSP via PubChem PDSP via PubChem 2013-02-23 Not for Sale (Annotated) 2871 2610 75 671 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Prous via PubChem Prous via PubChem 2013-02-22 Not for Sale (Annotated) 5487 2925 239 579 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC Iconix SMDC Iconix 2013-02-23 Not for Sale (Annotated) 909 996 45 14 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC Pharmakon SMDC Pharmakon 2013-02-22 Not for Sale (Annotated) 1600 2176 192 7 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
StreptomeDB StreptomeDB 2013-02-22 Not for Sale (Annotated) 2444 739 511 158 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TCM Database @ Taiwan TCM Database @ Taiwan 2014-01-31 Collaborations Only 57423 4384 13698 965 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
UEFS Natural Products UEFS Natural Products 2013-02-22 Collaborations Only 503 104 7 19 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
UMBBD UMBBD 2013-02-22 Not for Sale (Annotated) 1319 793 172 104 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase