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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 1HPM, and this crystal structure was used to guide the docking calculations.
Protein 1HPM
Reference ADP, BDBM50192454
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31995 1HPM-results_31995.mol2 15.1166 110;260
BDBM32378 1HPM-results_32378.mol2 7.9625 10400
BDBM50013703 1HPM-results_50013703.mol2 13.6455 280
BDBM50192459 1HPM-results_50192459.mol2 17.0126 17300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADP from the 1HPM 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.