Computationally docked structures of congeneric ligands similar to BDBM50353000. This Compound is an exact match to PDB HET ID S53 in crystal structure 3SFC, and this crystal structure was used to guide the docking calculations.
Protein 3SFC
Reference S53, BDBM50353000
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329030 3SFC-results_50329030.mol2 14.98901350
BDBM50329031 3SFC-results_50329031.mol2 14.04472
BDBM50329032 3SFC-results_50329032.mol2 15.77536
BDBM50329045 3SFC-results_50329045.mol2 13.811811
BDBM50352907 3SFC-results_50352907.mol2 14.526424
BDBM50352908 3SFC-results_50352908.mol2 14.505373
BDBM50352915 3SFC-results_50352915.mol2 14.4980123
BDBM50352992 3SFC-results_50352992.mol2 14.4766494
BDBM50352993 3SFC-results_50352993.mol2 14.628827
BDBM50352994 3SFC-results_50352994.mol2 14.9514112
BDBM50352998 3SFC-results_50352998.mol2 14.7990320
BDBM50352999 3SFC-results_50352999.mol2 15.1894423
BDBM50353000 3SFC-results_50353000.mol2 15.31063;226;192
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S53 from the 3SFC 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.
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