Computationally docked structures of congeneric ligands similar to BDBM5594. This Compound is an exact match to PDB HET ID ST8 in crystal structure 1OGU, and this crystal structure was used to guide the docking calculations.
Protein 1OGU
Reference ST8, BDBM5594
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5566 1OGU-results_5566.mol2 6.08042200
BDBM5589 1OGU-results_5589.mol2 8.644659000
BDBM5590 1OGU-results_5590.mol2 7.92722900
BDBM5591 1OGU-results_5591.mol2 7.2741500
BDBM5592 1OGU-results_5592.mol2 8.2846220
BDBM5593 1OGU-results_5593.mol2 8.4257120
BDBM5594 1OGU-results_5594.mol2 8.377734
BDBM5595 1OGU-results_5595.mol2 9.18941
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ST8 from the 1OGU 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