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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 10.6514 2100
BDBM50219564 2QBR-results_50219564.mol2 10.2802 2000
BDBM50219573 2QBR-results_50219573.mol2 11.6605 36;26
BDBM50219574 2QBR-results_50219574.mol2 11.5116 470
BDBM50219578 2QBR-results_50219578.mol2 11.5873 120
BDBM50219579 2QBR-results_50219579.mol2 9.6613 2000
BDBM50219587 2QBR-results_50219587.mol2 10.7302 390
BDBM50219590 2QBR-results_50219590.mol2 10.6264 310
BDBM50219593 2QBR-results_50219593.mol2 10.9146 2100
BDBM50219594 2QBR-results_50219594.mol2 10.8398 190
BDBM50219597 2QBR-results_50219597.mol2 11.0750 210
BDBM50219598 2QBR-results_50219598.mol2 11.1935 390
BDBM50219601 2QBR-results_50219601.mol2 12.1784 200
BDBM50219603 2QBR-results_50219603.mol2 9.2366 1700
BDBM50219605 2QBR-results_50219605.mol2 12.0635 3800
*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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