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Computationally docked structures of congeneric ligands similar to BDBM50118628. This Compound is an exact match to PDB HET ID ATM in crystal structure 1W2H, and this crystal structure was used to guide the docking calculations.
Protein 1W2H
Reference ATM, BDBM50118628
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50002692 1W2H-results_50002692.mol2 8.7022 28000
BDBM50118627 1W2H-results_50118627.mol2 10.0142 27000;45000
BDBM50118628 1W2H-results_50118628.mol2 9.5282 10000
BDBM50131914 1W2H-results_50131914.mol2 10.2314 10500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ATM from the 1W2H 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.