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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 3IPX, and this crystal structure was used to guide the docking calculations.
Protein 3IPX
Reference ADP, BDBM50192454
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50145605 3IPX-results_50145605.mol2 3.5960 1000000;360000
BDBM50311540 3IPX-results_50311540.mol2 3.7541 120000;>4000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADP from the 3IPX 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.
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