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Computationally docked structures of congeneric ligands similar to BDBM50219597. This Compound is an exact match to PDB HET ID 024 in crystal structure 2QBS, and this crystal structure was used to guide the docking calculations.
Protein 2QBS
Reference 024, BDBM50219597
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50219562 2QBS-results_50219562.mol2 11.6809 2100
BDBM50219573 2QBS-results_50219573.mol2 13.8645 36;26
BDBM50219574 2QBS-results_50219574.mol2 13.2289 470
BDBM50219578 2QBS-results_50219578.mol2 13.2222 120
BDBM50219579 2QBS-results_50219579.mol2 11.6574 2000
BDBM50219587 2QBS-results_50219587.mol2 13.0767 390
BDBM50219590 2QBS-results_50219590.mol2 12.7264 310
BDBM50219591 2QBS-results_50219591.mol2 14.3603 7
BDBM50219594 2QBS-results_50219594.mol2 14.9110 190
BDBM50219596 2QBS-results_50219596.mol2 13.7406 44
BDBM50219597 2QBS-results_50219597.mol2 12.7978 210
BDBM50219598 2QBS-results_50219598.mol2 15.3601 390
BDBM50219601 2QBS-results_50219601.mol2 13.1263 200
BDBM50219603 2QBS-results_50219603.mol2 11.1799 1700
BDBM50219605 2QBS-results_50219605.mol2 12.8094 3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 024 from the 2QBS 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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