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Computationally docked structures of congeneric ligands similar to BDBM50028408. This Compound is an exact match to PDB HET ID CB3 in crystal structure 1KCE, and this crystal structure was used to guide the docking calculations.
Protein 1KCE
Reference CB3, BDBM50028408
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18050 1KCE-results_18050.mol2 6.7201 90000
BDBM20676 1KCE-results_20676.mol2 5.9253 69
BDBM50008294 1KCE-results_50008294.mol2 7.5096 95
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CB3 from the 1KCE 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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