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Computationally docked structures of congeneric ligands similar to BDBM50306549. This Compound is an exact match to PDB HET ID KOT in crystal structure 3G2H, and this crystal structure was used to guide the docking calculations.
Protein 3G2H
Reference KOT, BDBM50306549
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50306548 3G2H-results_50306548.mol2 10.8920 26000;14000
BDBM50306549 3G2H-results_50306549.mol2 12.5101 151000;162000
BDBM50306550 3G2H-results_50306550.mol2 12.4425 16000;36000
BDBM50306551 3G2H-results_50306551.mol2 12.9275 625000
BDBM50306552 3G2H-results_50306552.mol2 11.3801 500000
BDBM50306553 3G2H-results_50306553.mol2 11.1264 350000
BDBM50306554 3G2H-results_50306554.mol2 11.8117 600000
BDBM50306555 3G2H-results_50306555.mol2 6.9704 670000
BDBM50306559 3G2H-results_50306559.mol2 12.0162 780000
BDBM50306560 3G2H-results_50306560.mol2 6.3744 400000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of KOT from the 3G2H 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.