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Introduction

Therapeutic Target Database (TTD) is a database to provide information about the known and explored therapeutic protein and nucleic acid targets, the targeted disease, pathway information and the corresponding drugs directed at each of these targets. The paper is: Zhu F, Shi Z, Qin C, Tao L, Liu X, Xu F, Zhang L, Song Y, Liu XH, Zhang JX, Han BC, Zhang P, Chen YZ. Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 40(D1): D1128-1136, 2012. We are grateful to the authors for creating and curating this database and thank them for allowing us to incorporate its structures in ZINC.

Contact Information

Website

http://bidd.nus.edu.sg/group/cjttd/

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Not available

Phone

phone

Fax

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ZINC Subset Overview

Last updated

2012-04-19

Source catalog size

14,771

Number filtered out

1,873

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Purchasability

Not for Sale (Annotated)

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Unix download

mol2 unix

SDF unix

Flexibase unix [Scripts to download database files on Linux and MacOS]

Win download

mol2 windows

SDF windows

Flexibase windows [Scripts to download database files on Windows]

Chemical Diversity and Clustering

We assess the chemical diversity of a subset by clustering the molecules. First, we sort ligands by increasing molecular weight. Then, we use the SUBSET 1.0 algorithm ( Voigt JH, Bienfait B, Wang S, Nicklaus MC. JCICS, 2001, 41, 702-12) to progressively select compounds that differ from those previously selected by at least the Tanimoto cutoff, using ChemAxon default fingerprints. The resulting representatives have two interesting properties:

• 1) Each representative differs from all the others by at least the Tanitmoto cutoff and
• 2) All the molecules in the subset are within the Tanimoto cutoff of at least one representative.

Thus the representatives can be said to "cover" the chemical space of the subset at a given Tanimoto level. N/A indicates that clustering is pending.

Tanimoto Cutoff Level	60%	70%	80%	90%	100%
Number of Representatives	2,391	3,935	5,575	7,871	14,372

Physical Property Distributions

We compute the physical properties of each molecule in the subset, and graph them below.   Download Calculated Physical Properties
 

Tab-delimited information files

• Calculated Physical Properties
• Source Catalog Information - Download strongly advised! This information changes rapidly.
• Substances only available from here (1439) - correct when the subset was prepared.

Ready-to-dock molecular files

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Format	Reference(pH 7)	Mid(pH 6-8)	High(pH 8-9.5)	Low(pH 4.5-6)	Download Unix	Download Windows
SMILES	All	All	All	All
MOL2	All	All	All	All	Single Usual Metals All	Single Usual Metals All
SDF	All	All	All	All	Single Usual Metals All	Single Usual Metals All
Flexibase	0 1 2 3 4 5 6 7 8 9 10 11	0 1 2 3	0 1	0 1	Single Usual Metals All	Single Usual Metals All