UCSF

Annotated Catalogs (90 in total)

These catalogs are not for sale, but the molecules have biological activity as reported in the source catalog. EFI and BKS (model systems) are subsets of Annotated compounds. Purchasable subsets of annotated catalogs are available as Purchasable Bioactive Compounds or PBCs.

 

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
AfroDb Natural Products AfroDb Natural Products 2013-11-05 Collaborations Only 954 885 7 745 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Amidohydrolase AH-EFI Amidohydrolase AH-EFI 2011-11-01 Collaborations Only 470 848 2 20 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Amino acid derivatives (EFI) Amino acid derivatives (EFI) 2011-12-20 Collaborations Only 246 243 0 20 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
AmpC ligands AmpC ligands 2012-07-25 Not for Sale (Annotated) 21 21 0 0 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
AmpC non-binders AmpC non-binders 2012-07-25 Not for Sale (Annotated) 84 119 1 17 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
BindingDB.org BindingDB.org 2014-05-13 Not for Sale (Annotated) 474635 566998 12572 9232 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Biocyc via PubChem Biocyc via PubChem 2014-01-22 Not for Sale (Annotated) 9112 12529 852 627 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Bitter DB Bitter DB 2012-11-01 Not for Sale (Annotated) 580 686 16 40 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Bovine Metabolome Bovine Metabolome 2014-04-30 Not for Sale (Annotated) 7838 8443 1346 343 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
CCP W191G binders CCP W191G binders 2011-10-05 Not For Sale (Model System) 43 56 0 3 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
CCP W191G non-binders CCP W191G non-binders 2011-10-05 Not For Sale (Model System) 17 24 0 1 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChEBI ChEBI 2014-04-29 Not for Sale (Annotated) 34568 23523 2649 1187 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChEMBL DrugStore ChEMBL DrugStore 2015-01-03 Not for Sale (Annotated) 8233 10606 341 1397 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChEMBL12 ChEMBL12 2011-12-19 Not for Sale (Annotated) 1076486 1223663 62410 92843 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChEMBL12 10uM ChEMBL12 10uM 2011-12-29 Not for Sale (Annotated) 238073 274905 15604 3262 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChEMBL19 ChEMBL19 2014-08-25 Not for Sale (Annotated) 1404752 1609835 35718 40635 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
ChemDB ChemDB 2013-04-04 Not for Sale (Annotated) 4140778 3739953 116931 691312 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
CMLD-BU CMLD-BU 2014-03-28 Not for Sale (Annotated) 1629 1778 50 8 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Collaborative Drug Discovery Collaborative Drug Discovery 2013-03-18 Not for Sale (Annotated) 1412817 1668579 13938 120145 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
CSF Metabolome SMPDB CSF Metabolome SMPDB 2014-03-21 Not for Sale (Annotated) 428 485 24 13 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DiPeptides (Hao) DiPeptides (Hao) 2011-12-20 Collaborations Only 5922 2911 0 239 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-approved DrugBank-approved 2014-03-19 Not for Sale (Annotated) 1491 1766 54 62 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-experimental DrugBank-experimental 2014-03-19 Not for Sale (Annotated) 5039 4751 58 227 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-nutriceuticals DrugBank-nutriceuticals 2014-03-19 Not for Sale (Annotated) 82 89 4 4 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-Street Drugs DrugBank-Street Drugs 2014-03-19 Not for Sale (Annotated) 173 245 0 35 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
DrugBank-withdrawn DrugBank-withdrawn 2014-03-19 Not for Sale (Annotated) 69 87 3 10 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
E. coli Metabolome Database E. coli Metabolome Database 2013-07-19 Not for Sale (Annotated) 1594 1976 315 121 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Enolase EN-EFI Enolase EN-EFI 2011-10-25 Collaborations Only 4358 87 0 6 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Enolase via KEGG (EFI) Enolase via KEGG (EFI) 2011-12-21 Collaborations Only 8973 6351 34 409 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
FDA-approved drugs (via DSSTOX) FDA-approved drugs (via DSSTOX) 2012-07-25 Not for Sale (Annotated) 1217 3180 163 507 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Glutathione Transferrase GST-EFI Glutathione Transferrase GST-EFI 2011-11-22 Collaborations Only 39 52 3 5 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Haloacid dehalogenase HAD-EFI Haloacid dehalogenase HAD-EFI 2011-10-25 Collaborations Only 108 111 7 12 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Herbal Ingredients In-Vivo Metabolism Herbal Ingredients In-Vivo Metabolism 2013-08-12 Not for Sale (Annotated) 1270 663 61 27 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Herbal Ingredients Targets Herbal Ingredients Targets 2013-08-12 Not for Sale (Annotated) 531 802 23 64 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Drug HMDB Drug 2014-03-11 Not for Sale (Annotated) 2462 3270 94 155 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Drug Metabolites HMDB Drug Metabolites 2014-03-11 Not for Sale (Annotated) 947 1548 29 199 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Endogenous HMDB Endogenous 2014-03-11 Not for Sale (Annotated) 29332 32544 11891 1068 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Food HMDB Food 2014-03-11 Not for Sale (Annotated) 32518 40513 12078 1148 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Microbe HMDB Microbe 2014-03-11 Not for Sale (Annotated) 171 226 11 7 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Plant HMDB Plant 2014-03-11 Not for Sale (Annotated) 149 257 8 4 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
HMDB Toxin HMDB Toxin 2014-03-11 Not for Sale (Annotated) 164 254 20 4 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Human Metabolome Database Human Metabolome Database 2014-03-11 Not for Sale (Annotated) 41514 3935 15642 366 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
IBM Patent Data IBM Patent Data 2012-12-24 Not for Sale (Annotated) 499997 736834 6659 10593 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Isoprenoid synthase IS-EFI Isoprenoid synthase IS-EFI 2011-11-30 Collaborations Only 13 14 1 11 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
IUPHAR Database IUPHAR Database 2012-10-11 Not for Sale (Annotated) 3491 3974 250 379 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
KEGG via PubChem KEGG via PubChem 2014-08-12 Not for Sale (Annotated) 23967 21564 1415 1703 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
KEGG-C via PubChem KEGG-C via PubChem 2014-01-23 Not for Sale (Annotated) 16343 17116 1043 1204 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
KEGG-D via PubChem KEGG-D via PubChem 2014-01-24 Not for Sale (Annotated) 7624 6853 372 615 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
L99A binders L99A binders 2011-10-05 Not For Sale (Model System) 74 71 43 2 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
L99A non-binders L99A non-binders 2011-10-05 Not For Sale (Model System) 68 64 0 2 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
L99A/M102Q binders L99A/M102Q binders 2011-10-05 Not For Sale (Model System) 94 101 0 3 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
L99A/M102Q non-binders L99A/M102Q non-binders 2011-10-05 Not For Sale (Model System) 24 26 0 0 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Leadscope via PubChem Leadscope via PubChem 2014-01-29 Not for Sale (Annotated) 150331 186185 2605 8149 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Lipidomics Lipidomics 2015-02-12 Not for Sale (Annotated) 37328 26419 20893 1329 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
MicroSource Spectrum MicroSource Spectrum 2012-05-09 Not for Sale (Annotated) 2320 3618 82 85 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NIH Clinical Collection NIH Clinical Collection 2013-01-15 Not for Sale (Annotated) 446 552 23 16 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NIH Clinical Collection via PubChem NIH Clinical Collection via PubChem 2014-01-20 Not for Sale (Annotated) 770 1056 35 28 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NPACT Database NPACT Database 2013-09-17 Not for Sale (Annotated) 1574 1423 93 36 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
NPC (NCGC Pharma) NPC (NCGC Pharma) 2012-03-13 Not for Sale (Annotated) 2994 3784 133 229 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Nubbe Natural Products Nubbe Natural Products 2013-01-28 Not for Sale (Annotated) 643 588 19 22 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
PDSP via PubChem PDSP via PubChem 2014-01-21 Not for Sale (Annotated) 2871 4312 75 717 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Phosphate sugars (EFI) Phosphate sugars (EFI) 2011-12-20 Collaborations Only 199 86 0 9 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Protein Databank Protein Databank 2014-10-03 Not for Sale (Annotated) 18963 17633 508 653 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Prous via PubChem Prous via PubChem 2014-01-21 Not for Sale (Annotated) 5656 6814 239 530 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
PubChem PubChem 2011-05-17 Not for Sale (Annotated) 31453252 15467019 3193633 5367313 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC Asinex (building blocks) SMDC Asinex (building blocks) 2012-04-04 Not for Sale (Annotated) 263 425 0 8 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC CDiv Carboxamide SMDC CDiv Carboxamide 2012-02-20 Not for Sale (Annotated) 4417 5516 205 132 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC CDiv Diverse SMDC CDiv Diverse 2012-02-21 Not for Sale (Annotated) 50000 69194 33 1334 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC CDiv Kinase SMDC CDiv Kinase 2012-02-20 Not for Sale (Annotated) 10000 11581 2 531 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC ChBr Diverse SMDC ChBr Diverse 2012-02-20 Not for Sale (Annotated) 23865 32099 124 2541 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC ChBr Premium SMDC ChBr Premium 2012-02-20 Not for Sale (Annotated) 30000 44774 3 3647 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC Iconix SMDC Iconix 2012-02-20 Not for Sale (Annotated) 909 1065 45 25 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC Life and Maybridge (building blocks) SMDC Life and Maybridge (building blocks) 2012-02-20 Not for Sale (Annotated) 2451 2756 5 9 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC Life Kinase SMDC Life Kinase 2012-04-05 Not for Sale (Annotated) 13010 16456 247 311 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC MicroSource SMDC MicroSource 2012-02-20 Not for Sale (Annotated) 2160 3404 277 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMDC Pharmakon SMDC Pharmakon 2012-04-06 Not for Sale (Annotated) 1600 2194 192 57 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SMPDB Small Molecule Pathway Database SMPDB Small Molecule Pathway Database 2014-08-08 Not for Sale (Annotated) 1512 2094 129 137 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
StreptomeDB StreptomeDB 2013-01-26 Not for Sale (Annotated) 2444 4029 511 163 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
SureChEMBL SureChEMBL 2015-01-04 Not for Sale (Annotated) 15241444 1923511 2869545 136287 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Sweetlead Sweetlead 2014-01-29 Not for Sale (Annotated) 9127 4770 2763 248 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TCM Database @ Taiwan TCM Database @ Taiwan 2014-01-31 Collaborations Only 57423 36043 13698 675 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
The Broad via PubChem The Broad via PubChem 2014-01-29 Not for Sale (Annotated) 140695 147320 331 1602 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
TTD via PubChem TTD via PubChem 2012-04-19 Not for Sale (Annotated) 14771 14372 1873 1439 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
UEFS Natural Products UEFS Natural Products 2011-11-29 Collaborations Only 503 473 7 382 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
UMBBD UMBBD 2011-12-05 Not for Sale (Annotated) 1319 1517 172 79 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Urine Metabolome Urine Metabolome 2014-04-29 Not for Sale (Annotated) 41498 39085 21315 1839 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Yeast Metabolome Yeast Metabolome 2014-03-28 Not for Sale (Annotated) 2027 2568 95 84 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Yu Chen 1 Yu Chen 1 2013-09-05 Not for Sale (Annotated) 38023 51371 22 515 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Yu Chen 2 Yu Chen 2 2013-09-05 Not for Sale (Annotated) 57084 91016 1 1462 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase
Yu Chen 3 Yu Chen 3 2013-09-05 Not for Sale (Annotated) 57024 90779 0 600 Overview Basic Targets Focus SMILES SDF MOL2 Flexibase