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Computationally docked structures of congeneric ligands similar to BDBM14487. This Compound is an exact match to PDB HET ID ADN in crystal structure 1N3Z, and this crystal structure was used to guide the docking calculations.
Protein 1N3Z
Reference ADN, BDBM14487
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50233301 1N3Z-results_50233301.mol2 2.1068 27900
BDBM50310540 1N3Z-results_50310540.mol2 1.4793 1557900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ADN from the 1N3Z 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.