Computationally docked structures of congeneric ligands similar to BDBM50118239. This Compound is an exact match to PDB HET ID UDP in crystal structure 3DXH, and this crystal structure was used to guide the docking calculations.
Protein 3DXH
Reference UDP, BDBM50118239
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50118239 3DXH-results_50118239.mol2 5.7571647000
BDBM50292715 3DXH-results_50292715.mol2 6.818377000
BDBM50292718 3DXH-results_50292718.mol2 5.4735203000
BDBM50292719 3DXH-results_50292719.mol2 5.7972172000
BDBM50292720 3DXH-results_50292720.mol2 6.0864179000
BDBM50292721 3DXH-results_50292721.mol2 5.766741
BDBM50292723 3DXH-results_50292723.mol2 4.26827100;11600
BDBM50292724 3DXH-results_50292724.mol2 0.94126000
BDBM50298711 3DXH-results_50298711.mol2 2.10867000
BDBM50310540 3DXH-results_50310540.mol2 2.6174844200
BDBM50331792 3DXH-results_50331792.mol2 3.0657193000
BDBM50342006 3DXH-results_50342006.mol2 7.900161000;75000
BDBM50342010 3DXH-results_50342010.mol2 6.281727
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UDP from the 3DXH 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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