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Computationally docked structures of congeneric ligands similar to BDBM50192454. This Compound is an exact match to PDB HET ID ADP in crystal structure 3C7N, and this crystal structure was used to guide the docking calculations.
Protein 3C7N
Reference ADP, BDBM50192454
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31995 3C7N-results_31995.mol2 15.2965 110;260
BDBM32378 3C7N-results_32378.mol2 10.2759 10400
BDBM50013703 3C7N-results_50013703.mol2 14.4152 280
BDBM50192459 3C7N-results_50192459.mol2 16.1935 17300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADP from the 3C7N 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.