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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 2QWL, and this crystal structure was used to guide the docking calculations.
Protein 2QWL
Reference ADP, BDBM50192454
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31995 2QWL-results_31995.mol2 15.7196 110;260
BDBM32378 2QWL-results_32378.mol2 8.9736 10400
BDBM50013703 2QWL-results_50013703.mol2 12.8533 280
BDBM50192459 2QWL-results_50192459.mol2 18.0160 17300
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADP from the 2QWL 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.