Computationally docked structures of congeneric ligands similar to BDBM13465. This Compound is an exact match to PDB HET ID IZD in crystal structure 2CM7, and this crystal structure was used to guide the docking calculations.
Protein 2CM7
Reference IZD, BDBM13465
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13465 2CM7-results_13465.mol2 13.7095190;>100000;240;179887
BDBM13488 2CM7-results_13488.mol2 8.99892600
BDBM13489 2CM7-results_13489.mol2 8.9346300
BDBM13491 2CM7-results_13491.mol2 8.82163200
BDBM13492 2CM7-results_13492.mol2 10.1481600
BDBM13807 2CM7-results_13807.mol2 9.9776210;660693
BDBM13808 2CM7-results_13808.mol2 9.6823185;149968
BDBM13809 2CM7-results_13809.mol2 14.692065
BDBM13811 2CM7-results_13811.mol2 13.27363000;2999163
BDBM13812 2CM7-results_13812.mol2 10.398416000;15995580
BDBM14268 2CM7-results_14268.mol2 13.970235
BDBM50189674 2CM7-results_50189674.mol2 11.5369940
BDBM50228011 2CM7-results_50228011.mol2 8.63015030
BDBM50341990 2CM7-results_50341990.mol2 14.670140;39994
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IZD from the 2CM7 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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