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Computationally docked structures of congeneric ligands similar to BDBM50219566. This Compound is an exact match to PDB HET ID 527 in crystal structure 2QBP, and this crystal structure was used to guide the docking calculations.
Protein 2QBP
Reference 527, BDBM50219566
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50219565 2QBP-results_50219565.mol2 13.0817 6
BDBM50219566 2QBP-results_50219566.mol2 13.0992 4
BDBM50219567 2QBP-results_50219567.mol2 13.4469 4
BDBM50219572 2QBP-results_50219572.mol2 12.4195 55
BDBM50219575 2QBP-results_50219575.mol2 13.7864 5
BDBM50219576 2QBP-results_50219576.mol2 13.2937 10
BDBM50219577 2QBP-results_50219577.mol2 14.2007 2
BDBM50219580 2QBP-results_50219580.mol2 12.5130 38
BDBM50219583 2QBP-results_50219583.mol2 12.5559 14
BDBM50219584 2QBP-results_50219584.mol2 13.7472 2
BDBM50219586 2QBP-results_50219586.mol2 13.6228 6
BDBM50219588 2QBP-results_50219588.mol2 14.2709 1
BDBM50219592 2QBP-results_50219592.mol2 12.5406 74
BDBM50219596 2QBP-results_50219596.mol2 12.2166 44
BDBM50219602 2QBP-results_50219602.mol2 13.7056 2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 527 from the 2QBP 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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