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Computationally docked structures of congeneric ligands similar to BDBM23772. This Compound is an exact match to PDB HET ID ZZD in crystal structure 2WOG, and this crystal structure was used to guide the docking calculations.
Protein 2WOG
Reference ZZD, BDBM23772
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23772 2WOG-results_23772.mol2 10.7522 140;1000;186
BDBM23773 2WOG-results_23773.mol2 8.5692 >63000
BDBM23774 2WOG-results_23774.mol2 8.1499 2500
BDBM23775 2WOG-results_23775.mol2 8.7005 450
BDBM23799 2WOG-results_23799.mol2 10.0734 5230
BDBM23812 2WOG-results_23812.mol2 10.7830 5800
BDBM23822 2WOG-results_23822.mol2 10.9290 1462
BDBM23824 2WOG-results_23824.mol2 10.2961 14000
BDBM23828 2WOG-results_23828.mol2 9.5655 2000
BDBM23829 2WOG-results_23829.mol2 10.6175 23000
BDBM23830 2WOG-results_23830.mol2 8.4372 1000
BDBM50198302 2WOG-results_50198302.mol2 8.9970 306;1000
BDBM50339672 2WOG-results_50339672.mol2 7.6453 1244
BDBM50339674 2WOG-results_50339674.mol2 9.4270 144
BDBM50339675 2WOG-results_50339675.mol2 10.6665 86
BDBM50339676 2WOG-results_50339676.mol2 10.9775 55
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZZD from the 2WOG 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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