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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 5.7571 647000
BDBM50292715 3DXH-results_50292715.mol2 6.8183 77000
BDBM50292718 3DXH-results_50292718.mol2 5.4735 203000
BDBM50292719 3DXH-results_50292719.mol2 5.7972 172000
BDBM50292720 3DXH-results_50292720.mol2 6.0864 179000
BDBM50292721 3DXH-results_50292721.mol2 5.7667 41
BDBM50292723 3DXH-results_50292723.mol2 4.2682 7100;11600
BDBM50292724 3DXH-results_50292724.mol2 0.9412 6000
BDBM50298711 3DXH-results_50298711.mol2 2.1086 7000
BDBM50310540 3DXH-results_50310540.mol2 2.6174 844200
BDBM50331792 3DXH-results_50331792.mol2 3.0657 193000
BDBM50342006 3DXH-results_50342006.mol2 7.9001 61000;75000
BDBM50342010 3DXH-results_50342010.mol2 6.2817 27
*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.