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Structure Search

 Draw a structure or paste a SMILES string below, and/or upload a file


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Similarity: (≥ 0.4)

Activity Filter:
<   Ki (nM)   <
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<   ΔG° (kcal/mol)   <

Molecular Weight Filter:
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Is every molecule a HET in PDB? noyes


Browse for and upload your compound file (only first 100 compounds are processed). Acceptable formats are detailed here. Examples include SDfiles and SMILES lists.

 Help      If no Targets are checked, all will be included in search

This search will returns compounds in the BindingDB that match the drawn compound. You can choose between "Exact" match of the entire molecule; exact "Substructure" match; or fingerprint-based similarity, with a selectable similarity percentage.

0-9  &  (  A  B  C  D  E  F  G  H  I  J  K  L  M  N  O  P  Q  R  S  T  U  V  W  X  Y  Z  [
 Yersiniabactin biosynthetic protein [ 6 ] [ 3D ] Yersiniabactin siderophore biosynthetic protein [ 6 ] [ 3D ]
 YopH [ 149 ] [ 3D ]