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Computationally docked structures of congeneric ligands similar to BDBM50201925. This Compound is an exact match to PDB HET ID BRE in crystal structure 1D3G, and this crystal structure was used to guide the docking calculations.
Protein 1D3G
Reference BRE, BDBM50201925
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15339 1D3G-results_15339.mol2 12.6221 8
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BRE from the 1D3G is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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