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Computationally docked structures of congeneric ligands similar to BDBM50335493. This Compound is an exact match to PDB HET ID SYD in crystal structure 3ANM, and this crystal structure was used to guide the docking calculations.
Protein 3ANM
Reference SYD, BDBM50335493
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50335492 3ANM-results_50335492.mol2 5.6143 4600
BDBM50335493 3ANM-results_50335493.mol2 7.8750 840
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SYD from the 3ANM 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.