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Computationally docked structures of congeneric ligands similar to BDBM50097071. This Compound is an exact match to PDB HET ID 778 in crystal structure 1S63, and this crystal structure was used to guide the docking calculations.
Protein 1S63
Reference 778, BDBM50097071
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50097071 1S63-results_50097071.mol2 4.0507 2000;3;2;4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 778 from the 1S63 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.