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Introduction

NPACT is a curated database of Plant derived natural compounds that exhibit anti-cancerous activity. The paper is: Mangal M, Sagar P, Singh H, Raghava, G. P. S. and and Agarwal S.M. (2013) NPACT: Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database Nucleic Acids Research (NAR 2013, 41, D1124 - D1129) We are grateful to the authors for creating and curating this database and thank them for allowing us to incorporate its structures in ZINC.

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http://crdd.osdd.net/raghava/npact/

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ZINC Subset Overview

Last updated

2013-09-17

Source catalog size

1,574

Number filtered out

93

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No

Purchasability

Not for Sale (Annotated)

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mol2 unix

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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	209	367	537	773	1,423

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 (36) - correct when the subset was prepared.

Ready-to-dock molecular files

More about this.

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	Not Available	Not Available	Not Available	Not Available