mTOR-Targeted Library

The mammalian target of rapamycin (mTOR) plays an important role in cell growth, proliferation, metabolism and angiogenesis. Currently, this protein has emerged as an attractive target for novel development of anticancer drugs. Meanwhile, significant progress has been made in hit discovery, lead compound optimization, drug candidate development and determination of the three-dimensional (3D) structure of mTOR. Scientists have established a series of computational methods to accelerate the discovery and development of mTOR inhibitors, including modeling the structure of mTOR, screening of compound databases, discovering structure-activity relationships (SAR) and optimizing hits, mining privileged fragments and designing library-focused libraries.

BOC Sciences is committed to designing a high-quality mTOR-targeted library to discover potential mTOR inhibitors.

Figure 1. mTOR complexes and their functional interacting partners. (Ismael Bracho, V.; et al. 2011)

Library Design

1. Firstly, we determine more than 100 crystallographic complexes from the PDB database for various small-molecule mTOR inhibitors
2. Then, 3D models of the mTOR active sites are reconstructed based on the selected X-Ray data
3. The reference compounds and molecules from the library are then docked into the constructed models starting from 2D structures without any stereo assignment

Our Strategies

• 2D structural similarity
• 2D tropological pharmacophore
• Diversity set
• Isosteric and bioisosteric morphing
• 2D ‘hot spots’

Figure 1. mTORC1 and mTORC2 signaling networks. (Ismael Bracho, V.; et al. 2011)

mTOR-Targeted Library Characteristics

• The results obtained from molecular docking are correlated well with the RMSD data used
• Compared to the reported mTOR inhibitors, representative compounds from the BOC Sciences compound collection have shown similar binding patterns
• Favorable physicochemical parameters and solubility requirements
• No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
• Bioactivity and safety confirmed by preclinical studies and clinical trials
• Structural diversity, medicinal activity, and cellular penetration
• Structural document, IC₅₀, and other chemical and biological data are provided
• All compounds are continually updated
• Compound cherry-picking service is provided

What We Deliver

• Delivered within 2 weeks in any customer-preferred format
• Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
• All compounds have a minimum purity of 90% assessed by ¹H NMR and HPLC
• Analytical data is provided

BOC Sciences provides professional, rapid and high-quality services of mTOR-Targeted Library design at competitive prices for global customers. Personalized and customized services of mTOR-Targeted Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!