CDD Public
As a service to the community, CDD hosts Public Access Data relevant to drug discovery from leading research groups around the world.
Fully integrated with CDD Vault, users have full access to these sets directly from their accounts.
Scientists who wish to view or mine CDD's repository of Public Access Data can register for a free account.
We welcome and encourage contributions. Scientists who wish to publish to CDD Public should .
| Title | Published By | Molecules |
|---|---|---|
LIPID MAPS Structure Database
PI:
Lipidomics Gateway
Published:
6/25/2010
|
Lipid Maps Database | 131131 |
| The Lipid Maps (http://www.lipidmaps.org/) structures were annotated with 5 common ions (H+,2H++, K+, Na+, NH4+) including mammalian fatty acyls, glycerolipids, glycerophospholipids, sphingolipids, sterol lipids, and prenol lipids. The structures and ions are searchable by structure and MW to facilitate identification of novel lipids. | ||
JHU JHCCL Plasmodium falciparum inhibition
Published:
6/4/2010
|
Johns Hopkins - Sullivan (2008) | 2693 |
| Percent inhibition of 2663 approved drugs at 10 microM | ||
TB bayesian predictions for GSK malaria hits
PI:
Sean Ekins
Published:
5/28/2010
|
GSK Data Bayesian Models (Ekins, et al.) | 13355 |
| Predictions for the GSK malaria hits (published by Gamo et al., Nature 465: 305-310 (2010)) using the Bayesian models (published by Ekins et al., Mol BioSyst 6: 840-851 (2010)). Cut offs for activity (220,000 model >0.31, 2,200 model > -1.37 are classed as actives in the whole cell screen). | ||
St. Jude Children's Research Hospital Whole Cell Malaria Dataset
PI:
Kip Guy
Published:
5/26/2010
|
St. Jude - Malaria/Trypanosome Bioactives | 1524 |
| Supplemental data for Nature Article published by St. Jude CRH (Guiguemde, W, et al. Chemical genetics of Plasmodium falciparum. Nature 465, 311-315 (20 May 2010)), including 1524 structures tested in a primary screen, with additional data in eight protocols: Bland-Altman analysis, calculated ADMET properties, Phylochemogenetic screen, Sensitivity, Synergy, and Enzyme Assays, as well as a Thermal Melt Analysis. | ||
Novartis GNF-Pf Dataset
Published:
5/21/2010
|
Novartis Malaria | 5695 |
| Plasmodium falciparum strains 3d7 (drug-susceptible) and W2 (chloroquine-, quinine-, pyrimethamine-, cycloguanil-, and sulfadoxine-resistant), obtained from MR4, were tested in an erythrocyte-based infection assay for susceptibility to inhibition of proliferation by selected compounds. | ||
ASINEX Novel Anti-Malaria Screening Set
PI:
Mark Parisi
Published:
5/20/2010
|
ASINEX | 1 |
| CONFIDENTIAL DATA SET: 594 Novel compounds from ASINEX. Please see the attached file which elaborates on ASINEX design. FOR ACCESS: New CDD users- your registration will be passed through an approval process before access to the dataset is granted. Existing CDD users- please contact info@collaborativedrug.com | ||
 Tutorial file (3.1 MB)
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ASINEX Tres Cantos (GSK) Antimalarial Subset
PI:
Mark Parisi
Published:
5/20/2010
|
ASINEX | 278 |
| 278 ASINEX active anti Malaria data matching GSK data. AVAILABLE FOR IMMEDIATE SCREENING. The corresponding dataset is proprietary and owned by ASINEX. For more information, please contact Mark Parisi: Email: mparisi@asinex-usa.com Telephone: 1-877-ASINEX1 Fax: 1-336-721-1618 | ||
Tres Cantos Antimalarial Set (TCAMS)
PI:
Javier Gamo
Published:
5/19/2010
|
GSK Anti-Malarial Data | 13471 |
| Screening of approximately 2 million compounds in GlaxoSmithKline’s screening library identified over 13,500 inhibitors of proliferation of P. falciparum in human erythrocytes. The work was carried out at Tres Cantos Medicine Development Campus, GlaxoSmithKline, Severa Ochoa 2, 28760 Tres Cantos, Spain. | ||
ChemBridge EXPRESS-Pick Library
PI:
Support
Published:
3/22/2010
|
ChemBridge Corporation | 442075 |
| Our EXPRESS-Pick small molecule screening library is a collection of 430,000 quality verified, druglike, diverse, small molecule compounds, available for your custom selection. These compounds are sourced by ChemBridge through collaborations and researchers and are readily available from our stock in mg or µmol amounts. | ||
ChemBridge NOVACore-PHARMACophore Library
PI:
Support
Published:
3/11/2010
|
ChemBridge Corporation | 163760 |
| Two diversity driven, medicinally relevant combinatorial libraries based upon ~200 novel templates, with ADME-Tox predictive considerations. | ||
ChemBridge KINASet Collection
PI:
Support
Published:
3/9/2010
|
ChemBridge Corporation | 11616 |
| Ligand-based selection method using pharmacophores of low energy adenosine conformers; applicable to all kinase targets, including tyrosine and serine/threonine kinases. | ||
ChemBridge KINACore Collection
PI:
Support
Published:
3/9/2010
|
ChemBridge Corporation | 3730 |
| Ligand-based selection method using pharmacophores of low energy adenosine conformers; applicable to all kinase targets, including tyrosine and serine/threonine kinases. | ||
ChemBridge Ion Channel Set
PI:
Support
Published:
3/9/2010
|
ChemBridge Corporation | 5644 |
| Compounds matching published ion channel modulator pharmacophores that cover ligand gated and voltage dependent ion channel targets. | ||
ChemBridge GPCR Library
PI:
Support
Published:
3/9/2010
|
ChemBridge Corporation | 14051 |
| In-house designed library utilizing novel drug-like ß-turn mimic templates, promoting identification of unique chemotypes against Class A, B, & C peptidic subfamilies. | ||
ChemBridge FocusCore
PI:
Support
Published:
3/8/2010
|
ChemBridge Corporation | 7671 |
| Kinase, ion channel, and nuclear receptor subsets selected from novel compound designs using a ligand-based, pharmacaphore query based on known actives against each target family. | ||
ChemBridge Fragment Library
PI:
Support
Published:
3/8/2010
|
ChemBridge Corporation | 2619 |
| A 5,000 compound set selected according to various diversity parameters, Astex Rule of Three, and other fragment considerations. This library contains an array of fragments with functional groups as well as blocked/protected functionality. | ||
ChemBridge CNS-Set
PI:
Support
Published:
3/8/2010
|
ChemBridge Corporation | 55497 |
| A collection of 50,000 drug-like, small molecule compounds, designed with medicinal chemistry expertise. Includes Polar Surface Area, Lipinski's Rule of 5, and other desirability and drug-like filters, which increase probability of finding leads with oral bio-availability and blood brain barrier penetration. | ||
sacchettini et al review - additional antituberculosis agents
Published:
2/5/2010
|
PK | 18 |
| Non-approved antituberculosis agents from Figure 1 in Sacchettini J.C., Rubin E.J. and Freundlich J.S. Drugs versus bugs: in pursuit of the persistent predator Mycobacterium tuberculosis, Nature Reviews Microbiology, 6, 41-52, (2008). | ||
Tuberculosis Small Molecule Patent Data
PI:
Collaborative Drug Discovery
Published:
1/27/2010
|
TB Patent Data | 20775 |
| Structures and patent information regarding tuberculosis research from the US Patent and Trademark Office, European Patent Office, and World Intellectual Property Organization. | ||
TB: Makarov et al., NM4TB consortia
PI:
Sean Ekins
Published:
1/21/2010
|
CDD - Sean Ekins | 32 |
| Structure activity relationship data for 1,3-benzothiazin-4-ones (BTZ). Data obtained from the paper "Benzothiazinones Kill Mycobacterium tuberculosis by Blocking Arabinan Synthesis" published in Science by Makarov et al., 2009 and colleagues at the NM4TB consortia (PMID: 19299584). | ||
TimTec Diversity Set
PI:
Vendor
Published:
1/5/2010
|
TimTec | 9998 |
| Screening library of 10,000 diverse drug like compounds | ||
TimTec OGT-Inhibitors Analogs SET
PI:
Vendor
Published:
1/5/2010
|
TimTec | 334 |
| O-GlcNAc Transferase Inhibitors Analogs SET | ||
TimTec ActiTarg-K, Kinase Modulators
PI:
Vendor
Published:
1/5/2010
|
TimTec | 6212 |
| ActiTarg-K, counts over 6,000 compounds providing a high value screening library of drug-like molecules for identifying synthesis direction for new protein kinase inhibitors | ||
TimTec Natural Product Derivatives Library
PI:
Vendor
Published:
1/5/2010
|
TimTec | 3001 |
| NDL-3000 Natural Derivatives from TimTec | ||
TimTec Natural Product Library
PI:
Vendor
Published:
1/5/2010
|
TimTec | 479 |
| NPL Pure Natural Products from TimTec | ||
Screening Library
Published:
10/26/2009
|
AsisChem | 43121 |
| A collection of over 40,000 drug-like, small molecule compounds available for your custom selection. All compounds are in stock up to 25mg. | ||
Building Blocks
Published:
10/26/2009
|
AsisChem | 176 |
| A collection of compounds useful in drug discovery. All compounds if not in stock are available within a few weeks for amounts up to 10 grams. | ||
TAACF - NIAID CB2 Library
PI:
Robert Goldman
Published:
9/30/2009
|
Southern Research Institute | 102634 |
| Results of screening a commercial (ChemBridge) compound library for the ability to inhibit the growth of M. tuberculosis strain H37Rv. See PMID: 19758845 | ||
TB: EthR inhibitors (Willand et al.)
PI:
Sean Ekins
Published:
9/28/2009
|
CDD - Sean Ekins | 5 |
| Drug-like inhibitors of the transcriptional repressor EthR. Molecules and data from Willand et al Nature Medicine 15: 537-544 (2009) PMID: 19412174 | ||
ChemBridge DIVERSet™ Library
PI:
Support
Published:
8/20/2009
|
ChemBridge Corporation | 49791 |
| A diverse collection of 50,000 drug-like, small molecules. The set is rationally selected based on 3D pharmacophore analysis to cover the broadest part of biologically relevant pharmacophore diversity space. A highly recognized and proven primary screening tool for a wide range of both validated and new biological targets. | ||
Benchmark Data from a Set of Structurally Diverse Commercial Drugs.
PI:
Anders Karlen
Published:
6/11/2009
|
NM4TB: Karlen Group Site | 24 |
| A multivariate analysis of drugs on the Swedish market was the basis for the selection of a small, physicochemically diverse set of 24 drug compounds. Factors such as structural diversity, commercial availability, price, and a suitable analytical technique for quantification were considered in the selection. Lipophilicity, pKa, solubility, and permeability across human Caco-2 cell monolayers were measured for the compiled data set. We anticipate that this data set can serve as a benchmark set for validation of new experimental techniques or in silico models. It can also be used as a diverse starting data set for the development of new computational models. Data taken from: Presentation of a structurally diverse and commercially available drug data set for correlation and benchmarking studies. Sköld C, Winiwarter S, Wernevik J, Bergström F, Engström L, Allen R, Box K, Comer J, Mole J, Hallberg A, Lennernäs H, Lundstedt T, Ungell AL, Karlén A. J Med Chem. 2006 Nov 16;49(23):6660-71. | ||
TB Absorption Data from Published Literature
Published:
5/28/2009
|
CDD: TB Curated Literature | 24 |
| TB Absorption Data from reference article Inhibition of siderophore biosynthesis by 2-triazole substituted analogues of 5'-O-[N-(salicyl)sulfamoyl]adenosine: antibacterial nucleosides effective against Mycobacterium tuberculosis. Gupte, A.; Boshoff, H. I.; Wilson, D. J.; Neres, J.; Labello, N. P.; Somu, R. V.; Xing, C.; Barry, C. E.; Aldrich, C. C. J Med Chem (2008) Vol 51, No 23, pp 7495-7507 Permeability data. | ||
TB Pharmacokinetic Data from Published Literature
Published:
5/28/2009
|
CDD: TB Curated Literature | 28 |
| TB Pharmacokinetic Data from Published Literature sources. SAR data for 28 unique, as well as common compounds. Data includes PubMed citations, targets, cells and organisms tested, bioavailability, Vm, Vd, Cmax, etc. | ||
TB Toxicity Data from Published Literature
Published:
5/28/2009
|
CDD: TB Curated Literature | 638 |
| TB Toxicity Data from Published Literature sources. SAR data for 638 unique, as well as common compounds from PubMed references. Data includes PubMed citations, targets, cells and organisms testes, cell viability, LD50, CC50, MNTD, etc. | ||
TB Efficacy Data from Published Literature
Published:
5/28/2009
|
CDD: TB Curated Literature | 6768 |
| TB Efficacy Data from Published Literature sources. SAR data for 6771 unique, as well as common compounds from over 300 PubMed references. Data includes PubMed citations, targets, cells and organisms testes, MIC, % Inhibition, EC50-EC100, IC50, etc. | ||
MLSMR
PI:
Robert Goldman
Published:
5/8/2009
|
Southern Research Institute | 214507 |
| A diverse collection of over 200,000 compounds collected by the Molecular Libraries Small Molecule Repository (MLSMR) were made available to the Southern Research Molecular Libraries Screening Center in Spring 2008 for primary testing against Mtb H37Rv. The most active compounds from this primary screen were selected and tested at 10 concentrations in both a dose response assay against H37Rv as well as a cytotoxicity counterscreen using vero cells. | ||
Malaria: Johns Hopkins Clinical Compound Library
Published:
4/28/2009
|
Johns Hopkins - Sullivan (2008) | 1878 |
| Drugs were screened at a concentration of 10 μM. Synchronized ring stage parasites from chloroquine-sensitive 3D7 or multidrug resistant Dd2 were cultured in RPMI 1640 medium with 10% human serum and incubated for either 48 or 96 h in the presence of drug and [3H]-hypoxanthine. A 96 well plate with 0.2 mL of culture material per well at 0.2% parasitemia and 2-4% hematocrit, gives a radioactive incorporation signal of approximately 10,000 cpm at 48 h and 20,000 cpm at 96 h with background counts less than 500 cpm. Screening experiments were performed in duplicate and percent inhibition is reported as the average of two experiments. | ||
TB: Literature Review
PI:
Ballel, et al.
Published:
4/17/2009
|
TB Literature Data | 49 |
| Tuberculosis SAR data compiled in a survey of agents active against M. tuberculosis, including those with both known and unknown modes of action (Ballel, et al. “New Small-Molecule Synthetic Antimycobacterials” in Antimicrobial agents and chemotherapy, June 2005). Updated 4/17 with TubercuList/TBDB/other target links and improved references. | ||
Sacchettini et al., review
PI:
Sean Ekins
Published:
2/18/2009
|
CDD - Sean Ekins | 14 |
| First and second line antituberculosis agents from Tables 1 and 2 in Sacchettini J.C., Rubin E.J. and Freundlich J.S. Drugs versus bugs: in pursuit of the persistent predator Mycobacterium tuberculosis, Nature Reviews Microbiology, 6, 41-52, (2008). | ||
IUPUI - Distributed Drug Discovery (D3) Public Data
PI:
M. J. O'Donnell and W. L. Scott
Published:
1/1/2009
|
IUPUI - Distributed Drug Discovery (D3) | 48818 |
| An open-access virtual catalog of acylated unnatural amino acids and their methyl esters. We encourage our colleagues to communicate with us concerning interest in the Distributed Drug Discovery project and synthetic methodology, which are described in a series of three papers in the Journal of Combinatorial Chemistry (in press). | ||
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Tutorial file (529.4 KB)
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ASINEX Building Blocks
PI:
Mark Parisi
Published:
12/23/2008
|
ASINEX | 6745 |
| Drug like Building Blocks, if you are considering a lead optimization program, our Building Blocks may prove to be exactly what you are looking for. | ||
scents
PI:
Sean Ekins
Published:
12/21/2008
|
CDD - Sean Ekins | 228 |
| Molecule and structure name data for scents from a book by Roman Kaiser, "meaningful scents around the world" published by Wiley-VCH in 2006. Molecule number relates to their numbering in the book. | ||
toxcast
PI:
Sean Ekins
Published:
12/18/2008
|
CDD - Sean Ekins | 306 |
| EPA toxcast library of compounds (mostly pesticides) available at http://www.epa.gov/ncct/dsstox/DataFiles.html http://www.epa.gov/ncct/toxcast/ | ||
TB MIC Prathipati NIAID
PI:
Sean Ekins
Published:
12/10/2008
|
CDD - Sean Ekins | 3748 |
| Literature TB MIC SAR data from a recent publication by Prathipati et al at Novartis (PMID: 19053518). Consists of a dataset culled from the NIAID website. The dataset was published as supplemental information on the journal website. | ||
TB MIC Prathipati GVKbio
PI:
Sean Ekins
Published:
12/10/2008
|
CDD - Sean Ekins | 2880 |
| SAR MIC data from a recent publication by Prathipati et al at Novartis (PMID: 19053518). Consists of a dataset culled from the GVKbio database. The dataset was published as supplemental information at the journal website. | ||
Maximum recommended daily dose
PI:
Sean Ekins
Published:
12/10/2008
|
CDD - Sean Ekins | 1215 |
| An FDA database which contains maximum recommended daily dose values for over 1200 pharmaceuticals. The dataset represents some of the molecules used in the following publication Matthews, E.J., et al., Current Drug Discovery Technologies, 1(1): 61-76. (2004) | ||
Ayurvedic Traditions vis-a-vis Current Healthcare & Wellness Needs
PI:
Falguni Dasgupta
Published:
10/30/2008
|
Falguni Dasgupta: Personal Data Compilation | 37 |
| Traditional use of Indian medicinal plants and their extracts is discussed with reference to modern perspectives with the objective of finding common grounds, re-evaluation of claims and creating opportunities in Healthcare and Wellness in conformity with regulatory requirements as well as finding New Drug "Leads." | ||
Sandler-UCSF Celera Cysteine Protease Inhibitor Library
PI:
Jim McKerrow
Published:
10/23/2008
|
McKerrow Group | 1860 |
| In vitro T. cruzi and T. brucei parasite and specific enzyme screens. | ||
Approved Drugs
PI:
David Sullivan
Published:
10/16/2008
|
Johns Hopkins Clinical Compound Library | 2815 |
| FDA approved drugs with defined molecular structure including 763 molecules from the Physicians’ Desk Reference, 780 from DrugBank, 1151 in the Orange Book 2007, and 1007 from Dr. Chris Lipinski’s FDA list | ||
ASINEX GPCR Focused Library
PI:
Mark Parisi
Published:
10/2/2008
|
ASINEX | 3502 |
| High Quality exceptionally drug like GPCR oriented set available at a discounted rate to the CDD community. This library incorporates our medicinal chemistry expertise and our ability to identify privileged fragments from literature and assemble them in an unprecedented way. | ||
PDSP Ki Database
PI:
Bryan Roth
Published:
9/16/2008
|
PDSP Ki Database | 20026 |
| Over 47,000 Ki values against 699 GPCR targets from the NIMH Psychoactive Drug Screening Program (PDSP) Database | ||
ASINEX Synergy Libraries
PI:
Mark Parisi
Published:
4/26/2008
|
ASINEX | 25008 |
| ASINEX has developed a new high diversity library rich in drug like pharmacophore fragments. The design of the library is based on two forms of Synergy. The first is the inter-relationship between diverse and targeted oriented techniques, and the second involves the convergence of multi-step key intermediates (6-9 steps) in order to create sophisticated compounds. See the PDF below for more details. | ||
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Tutorial file (449.3 KB)
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Structures with Known Toxicity Profiles's Public Data
PI:
Sean Ekins, PhD
Published:
3/28/2008
|
Structures with Known Toxicity Profiles | 135 |
| Tissue specific toxicity profiles of known compounds with references | ||
Shoichet published promiscuous inhibitors
PI:
Brian Shoichet
Published:
3/26/2008
|
Shoichet published promiscuous inhibitors | 111 |
| Aggregates creating "false positives" by self-association of organic molecules in aqueous solutions | ||
UC Davis - Hammock's Public Data
PI:
Bruce Hammock
Published:
3/17/2008
|
UC Davis - Hammock | 714 |
| Inhibitors of soluble epoxide hydrolases (sEH) - these enzymes have 3 main functions: detoxification, catabolism and regulation of signaling molecules. | ||
Malaria/Trypanosome: St. Jude Public Data
PI:
Kip Guy
Published:
3/5/2008
|
St. Jude - Malaria/Trypanosome Bioactives | 2426 |
| Open access results from Kip Guy’s laboratory at St. Jude Children’s Research Hospital including HTS of bioactives against malaria and T. brucei | ||
Malaria: Drexel Public Data
PI:
Jean-Claude Bradley
Published:
3/2/2008
|
Drexel University | 195 |
| Results from an ongoing open data collaboration between Drexel (Ugi-4CC products) and UCSF (antimalarial screening). This data set represents an example of how researchers can choose to publish selected results openly. (By default, in contrast, all groups are private.) | ||
Malaria: U.S. Army Survey
PI:
Frederick Y. Wiselogle
Published:
2/29/2008
|
U.S. Army Malaria Literature Survey | 12318 |
| An extensive collection of antimalarial drug animal SAR data, including chemical structures, bioactivity data, pharmacological data, and toxicity data (Published originally by the U.S. Army in 1946 as “A Survey of Malaria Drugs”) | ||
Malaria: PlasmoDB
PI:
David Roos
Published:
2/19/2008
|
UPenn - Malaria Literature Data | 120 |
| PlasmoDB of malaria inhibitors compiled from the literature, including chemical structure, PlasmoDB Gene Identifier, Target Gene Name, and references against P. falciparum, P. vivax, P. berghei, P. yoelii, P. chabaudi, P. vinckei petteri | ||
Malaria: Natural Products (NPPDB)
PI:
Babu Tekwani
Published:
2/15/2008
|
National Center for Natural Products Research | 426 |
| Antimalarial database of flavone natural products, including antimalarial and cytotoxicity data (University of Mississippi, National Center for Natural Products Research) | ||
TB: TAACF Assay Results
PI:
Bernard Munos
Published:
2/12/2008
|
TB Early Phase Drug Discovery Program | 812 |
| Antibacterial activity of a publicly available library of 812 compounds against Mycobacterium tuberculosis (H37Rv) in Alamar Blue whole cell assay | ||
FDA/Orphan Drugs
PI:
Christopher Lipinski
Published:
10/26/2007
|
Known drugs | 1721 |
| FDA approved drugs with designated indications, sponsor name and chemical structures (when available) | ||
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