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Computationally docked structures of congeneric ligands similar to BDBM50219573. This Compound is an exact match to PDB HET ID 4B3 in crystal structure 2QBQ, and this crystal structure was used to guide the docking calculations.
Protein 2QBQ
Reference 4B3, BDBM50219573
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14266 2QBQ-results_14266.mol2 11.6645 250
BDBM50219570 2QBQ-results_50219570.mol2 12.7164 3
BDBM50219573 2QBQ-results_50219573.mol2 11.4293 36;26
BDBM50219574 2QBQ-results_50219574.mol2 11.1230 470
BDBM50219578 2QBQ-results_50219578.mol2 10.8968 120
BDBM50219579 2QBQ-results_50219579.mol2 10.0682 2000
BDBM50219587 2QBQ-results_50219587.mol2 10.8760 390
BDBM50219590 2QBQ-results_50219590.mol2 10.4689 310
BDBM50219591 2QBQ-results_50219591.mol2 12.8626 7
BDBM50219594 2QBQ-results_50219594.mol2 11.4568 190
BDBM50219597 2QBQ-results_50219597.mol2 10.4970 210
BDBM50219598 2QBQ-results_50219598.mol2 11.0685 390
BDBM50219601 2QBQ-results_50219601.mol2 11.3488 200
BDBM50219603 2QBQ-results_50219603.mol2 9.5005 1700
BDBM50219605 2QBQ-results_50219605.mol2 10.9956 3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4B3 from the 2QBQ 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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