Computationally docked structures of congeneric ligands similar to BDBM50292723. This Compound is an exact match to PDB HET ID U2P in crystal structure 1O0M, and this crystal structure was used to guide the docking calculations.
Protein 1O0M
Reference U2P, BDBM50292723
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 1O0M-results_50118239.mol2 6.0870647000
BDBM50233301 1O0M-results_50233301.mol2 1.9942103000;20100
BDBM50292715 1O0M-results_50292715.mol2 5.691277000
BDBM50292717 1O0M-results_50292717.mol2 3.4414396000
BDBM50292718 1O0M-results_50292718.mol2 4.0312203000
BDBM50292719 1O0M-results_50292719.mol2 4.3528172000
BDBM50292720 1O0M-results_50292720.mol2 4.4456179000
BDBM50292722 1O0M-results_50292722.mol2 4.195282000;78500
BDBM50292723 1O0M-results_50292723.mol2 6.71667100;11600
BDBM50292724 1O0M-results_50292724.mol2 4.66786000
BDBM50331792 1O0M-results_50331792.mol2 3.0823193000
BDBM50342006 1O0M-results_50342006.mol2 6.258861000;75000
BDBM50342010 1O0M-results_50342010.mol2 7.380627
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of U2P from the 1O0M 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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