Computationally docked structures of congeneric ligands similar to BDBM50219574. This Compound is an exact match to PDB HET ID 910 in crystal structure 2QBR, and this crystal structure was used to guide the docking calculations.
Protein 2QBR
Reference 910, BDBM50219574
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50219562 2QBR-results_50219562.mol2 10.65142100
BDBM50219564 2QBR-results_50219564.mol2 10.28022000
BDBM50219573 2QBR-results_50219573.mol2 11.660536;26
BDBM50219574 2QBR-results_50219574.mol2 11.5116470
BDBM50219578 2QBR-results_50219578.mol2 11.5873120
BDBM50219579 2QBR-results_50219579.mol2 9.66132000
BDBM50219587 2QBR-results_50219587.mol2 10.7302390
BDBM50219590 2QBR-results_50219590.mol2 10.6264310
BDBM50219593 2QBR-results_50219593.mol2 10.91462100
BDBM50219594 2QBR-results_50219594.mol2 10.8398190
BDBM50219597 2QBR-results_50219597.mol2 11.0750210
BDBM50219598 2QBR-results_50219598.mol2 11.1935390
BDBM50219601 2QBR-results_50219601.mol2 12.1784200
BDBM50219603 2QBR-results_50219603.mol2 9.23661700
BDBM50219605 2QBR-results_50219605.mol2 12.06353800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 910 from the 2QBR 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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