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Computationally docked structures of congeneric ligands similar to BDBM50330344. This Compound is an exact match to PDB HET ID C80 in crystal structure 2V11, and this crystal structure was used to guide the docking calculations.
Protein 2V11
Reference C80, BDBM50330344
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17946 2V11-results_17946.mol2 14.2639 3
BDBM50330344 2V11-results_50330344.mol2 13.1203 1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C80 from the 2V11 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.