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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 14.9890 1350
BDBM50329031 3SFC-results_50329031.mol2 14.0447 2
BDBM50329032 3SFC-results_50329032.mol2 15.7753 6
BDBM50329045 3SFC-results_50329045.mol2 13.8118 11
BDBM50352907 3SFC-results_50352907.mol2 14.5264 24
BDBM50352908 3SFC-results_50352908.mol2 14.5053 73
BDBM50352915 3SFC-results_50352915.mol2 14.4980 123
BDBM50352992 3SFC-results_50352992.mol2 14.4766 494
BDBM50352993 3SFC-results_50352993.mol2 14.6288 27
BDBM50352994 3SFC-results_50352994.mol2 14.9514 112
BDBM50352998 3SFC-results_50352998.mol2 14.7990 320
BDBM50352999 3SFC-results_50352999.mol2 15.1894 423
BDBM50353000 3SFC-results_50353000.mol2 15.3106 3;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.