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Computationally docked structures of congeneric ligands similar to BDBM50117919. This Compound is an exact match to PDB HET ID VIA in crystal structure 2H42, and this crystal structure was used to guide the docking calculations.
Protein 2H42
Reference VIA, BDBM50117919
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14390 2H42-results_14390.mol2 10.9354 4;562341325190;7;2;6;3;9
BDBM50261154 2H42-results_50261154.mol2 10.0255 200
BDBM50261156 2H42-results_50261156.mol2 9.4809 500
BDBM50261158 2H42-results_50261158.mol2 7.8688 310
BDBM50261574 2H42-results_50261574.mol2 12.0001 150
BDBM50261602 2H42-results_50261602.mol2 11.1085 60
BDBM50261603 2H42-results_50261603.mol2 10.9196 70
BDBM50261647 2H42-results_50261647.mol2 10.8892 100
BDBM50261648 2H42-results_50261648.mol2 10.8808 140
BDBM50261650 2H42-results_50261650.mol2 11.5179 370
BDBM50261652 2H42-results_50261652.mol2 11.3120 70
BDBM50287543 2H42-results_50287543.mol2 9.7318 6
BDBM50287550 2H42-results_50287550.mol2 10.3154 19;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VIA from the 2H42 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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