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Computationally docked structures of congeneric ligands similar to BDBM50335494. This Compound is an exact match to PDB HET ID SYE in crystal structure 3ANN, and this crystal structure was used to guide the docking calculations.
Protein 3ANN
Reference SYE, BDBM50335494
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50335492 3ANN-results_50335492.mol2 6.0278 4600
BDBM50335494 3ANN-results_50335494.mol2 7.8095 15900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SYE from the 3ANN 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.