Computationally docked structures of congeneric ligands similar to BDBM50329835. This Compound is an exact match to PDB HET ID E38 in crystal structure 3M96, and this crystal structure was used to guide the docking calculations.
Protein 3M96
Reference E38, BDBM50329835
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50329833 3M96-results_50329833.mol2 6.9702100
BDBM50329834 3M96-results_50329834.mol2 7.195720;1800
BDBM50329835 3M96-results_50329835.mol2 7.438060
BDBM50329836 3M96-results_50329836.mol2 7.92880.0330
BDBM50380138 3M96-results_50380138.mol2 7.555050;33
BDBM50380139 3M96-results_50380139.mol2 6.9400110;250
BDBM50380140 3M96-results_50380140.mol2 6.38612;333
BDBM50380141 3M96-results_50380141.mol2 8.0654180;67
BDBM50380146 3M96-results_50380146.mol2 6.3634100;50
BDBM50380151 3M96-results_50380151.mol2 7.3170200;100
BDBM50380152 3M96-results_50380152.mol2 7.1419270;140;143
BDBM50380153 3M96-results_50380153.mol2 6.9687150;220;222
BDBM50380155 3M96-results_50380155.mol2 7.619879;67
BDBM50380158 3M96-results_50380158.mol2 6.7863130;200
BDBM50380159 3M96-results_50380159.mol2 7.685137;50
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E38 from the 3M96 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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