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Computationally docked structures of congeneric ligands similar to BDBM50335492. This Compound is an exact match to PDB HET ID SYC in crystal structure 3ANL, and this crystal structure was used to guide the docking calculations.
Protein 3ANL
Reference SYC, BDBM50335492
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50335492 3ANL-results_50335492.mol2 5.7011 4600
BDBM50335493 3ANL-results_50335493.mol2 5.5565 840
BDBM50335494 3ANL-results_50335494.mol2 7.0529 15900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SYC from the 3ANL 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.