Computationally docked structures of congeneric ligands similar to BDBM11608. This Compound is an exact match to PDB HET ID SDA in crystal structure 1ZGE, and this crystal structure was used to guide the docking calculations.
Protein 1ZGE
Reference SDA, BDBM11608
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10857 1ZGE-results_10857.mol2 3.72457500;260;2565550
BDBM10863 1ZGE-results_10863.mol2 3.9364110;110000;9090000;0.01560
BDBM11381 1ZGE-results_11381.mol2 3.22764
BDBM11383 1ZGE-results_11383.mol2 3.553737
BDBM11597 1ZGE-results_11597.mol2 4.214974
BDBM11605 1ZGE-results_11605.mol2 4.059532
BDBM11608 1ZGE-results_11608.mol2 3.769750
BDBM11609 1ZGE-results_11609.mol2 3.743954
BDBM11610 1ZGE-results_11610.mol2 3.340661
BDBM12161 1ZGE-results_12161.mol2 4.054176
BDBM50160668 1ZGE-results_50160668.mol2 4.2647240;0.22
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SDA from the 1ZGE 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