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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 13.7095 190;>100000;240
BDBM13488 2CM7-results_13488.mol2 8.9989 2600
BDBM13489 2CM7-results_13489.mol2 8.9346 300
BDBM13491 2CM7-results_13491.mol2 8.8216 3200
BDBM13492 2CM7-results_13492.mol2 10.1481 600
BDBM13807 2CM7-results_13807.mol2 9.9776 210
BDBM13808 2CM7-results_13808.mol2 9.6823 185
BDBM13809 2CM7-results_13809.mol2 14.6920 65
BDBM13811 2CM7-results_13811.mol2 13.2736 3000
BDBM13812 2CM7-results_13812.mol2 10.3984 16000
BDBM14268 2CM7-results_14268.mol2 13.9702 35
BDBM50189674 2CM7-results_50189674.mol2 11.5369 940
BDBM50228011 2CM7-results_50228011.mol2 8.6301 5030
BDBM50341990 2CM7-results_50341990.mol2 14.6701 40
*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.