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Brominated Fragment Library

1 200 compounds

X-Ray crystallography is one of the most widely used analysis techniques in FBDD due to such advantages as absence of false positive results and the ability to identify weak interactions. The anomalous scattering of X-Rays inherent to bromine atoms permits their unambiguous identification and makes brominated compounds useful for crystallographic fragment screening.

We have selected 1 200 fragments that are most applicable for X-Ray crystallography studies from our entire stock of 2.2 M small molecular weight compounds. The fact that the library was selected from the world’s largest screening collection makes it most diverse and representative of a largest number chemotypes and pharmacophores. All compounds contain one aromatic bromine atom, meet requirements of “Rule of three” adapted to brominated compounds (the upper limits for MW and logP are 350 and 3.5 respectively) and pass most stringent internal Enamine structural filters excluding PAINS, high reactive and toxic motifs.

Parameter Range
MW 170 … 350
Heavy atoms 8 … 21
ClogP -0.5 … 3.5
Hb Donors 0 … 3
Hb Acceptors 0 … 3
RotBonds 0 … 3
TPSA ≤ 90 Å2
Chiral centers 0 … 2
No of Br 1

Examples of compounds from Brominated Fragment Library

ENs

Molecular properties of Brominated Fragment Library

MW
LogP
TPSA RB
HBA HBD


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