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Computationally docked structures of congeneric ligands similar to BDBM50292715. This Compound is an exact match to PDB HET ID U1S in crystal structure 3D6O, and this crystal structure was used to guide the docking calculations.
Protein 3D6O
Reference U1S, BDBM50292715
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 3D6O-results_50118239.mol2 5.6045 647000
BDBM50292714 3D6O-results_50292714.mol2 4.4912 103000
BDBM50292715 3D6O-results_50292715.mol2 6.2008 77000
BDBM50292716 3D6O-results_50292716.mol2 3.3118 423000
BDBM50292717 3D6O-results_50292717.mol2 2.9580 396000
BDBM50292718 3D6O-results_50292718.mol2 3.8313 203000
BDBM50292719 3D6O-results_50292719.mol2 4.5164 172000
BDBM50292720 3D6O-results_50292720.mol2 4.3721 179000
BDBM50292722 3D6O-results_50292722.mol2 4.3718 82000;78500
BDBM50292723 3D6O-results_50292723.mol2 4.6845 7100;11600
BDBM50292724 3D6O-results_50292724.mol2 3.8237 6000
BDBM50331792 3D6O-results_50331792.mol2 2.8072 193000
BDBM50342006 3D6O-results_50342006.mol2 6.4351 61000;75000
BDBM50342007 3D6O-results_50342007.mol2 5.3397 121000;162000
BDBM50342008 3D6O-results_50342008.mol2 5.3176 183000;229000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U1S from the 3D6O 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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