Computationally docked structures of congeneric ligands similar to BDBM50028408. This Compound is an exact match to PDB HET ID CB3 in crystal structure 1DDU, and this crystal structure was used to guide the docking calculations.
Protein 1DDU
Reference CB3, BDBM50028408
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM18050 1DDU-results_18050.mol2 6.758990000
BDBM20676 1DDU-results_20676.mol2 4.093069
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CB3 from the 1DDU 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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