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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 3HSC, and this crystal structure was used to guide the docking calculations.
Protein 3HSC
Reference ADP, BDBM50192454
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31995 3HSC-results_31995.mol2 14.7677 110;260
BDBM32378 3HSC-results_32378.mol2 9.7665 10400
BDBM50013703 3HSC-results_50013703.mol2 12.8111 280
BDBM50192459 3HSC-results_50192459.mol2 14.9965 17300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADP from the 3HSC 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.