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 10.7522140;1000;186
BDBM23773 2WOG-results_23773.mol2 8.5692>63000
BDBM23774 2WOG-results_23774.mol2 8.14992500
BDBM23775 2WOG-results_23775.mol2 8.7005450
BDBM23799 2WOG-results_23799.mol2 10.07345230
BDBM23812 2WOG-results_23812.mol2 10.78305800
BDBM23822 2WOG-results_23822.mol2 10.92901462
BDBM23824 2WOG-results_23824.mol2 10.296114000
BDBM23828 2WOG-results_23828.mol2 9.56552000
BDBM23829 2WOG-results_23829.mol2 10.617523000
BDBM23830 2WOG-results_23830.mol2 8.43721000
BDBM50198302 2WOG-results_50198302.mol2 8.9970306;1000
BDBM50339672 2WOG-results_50339672.mol2 7.64531244
BDBM50339674 2WOG-results_50339674.mol2 9.4270144
BDBM50339675 2WOG-results_50339675.mol2 10.666586
BDBM50339676 2WOG-results_50339676.mol2 10.977555
*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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