Computationally docked structures of congeneric ligands similar to BDBM23772. This Compound is an exact match to PDB HET ID ZZD in crystal structure 3KEN, and this crystal structure was used to guide the docking calculations.
Protein 3KEN
Reference ZZD, BDBM23772
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM23772 3KEN-results_23772.mol2 9.4632140;1000;186
BDBM23773 3KEN-results_23773.mol2 7.1019>63000
BDBM23774 3KEN-results_23774.mol2 7.98292500
BDBM23775 3KEN-results_23775.mol2 8.1775450
BDBM23799 3KEN-results_23799.mol2 10.06245230
BDBM23812 3KEN-results_23812.mol2 9.96975800
BDBM23822 3KEN-results_23822.mol2 10.50721462
BDBM23824 3KEN-results_23824.mol2 10.496414000
BDBM23828 3KEN-results_23828.mol2 10.60592000
BDBM23829 3KEN-results_23829.mol2 10.322123000
BDBM23830 3KEN-results_23830.mol2 10.57971000
BDBM50198302 3KEN-results_50198302.mol2 8.5644306;1000
BDBM50339672 3KEN-results_50339672.mol2 8.93801244
BDBM50339674 3KEN-results_50339674.mol2 9.6987144
BDBM50339675 3KEN-results_50339675.mol2 9.398786
BDBM50339676 3KEN-results_50339676.mol2 11.186755
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZZD from the 3KEN 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.
Zoom = SHIFT + LEFT MOUSE BUTTON