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Computationally docked structures of congeneric ligands similar to BDBM50329759. This Compound is an exact match to PDB HET ID J45 in crystal structure 3M40, and this crystal structure was used to guide the docking calculations.
Protein 3M40
Reference J45, BDBM50329759
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM10873 3M40-results_10873.mol2 5.7463 33;30;91;33000;12;8336811880
BDBM50329759 3M40-results_50329759.mol2 5.2050 90;170
BDBM50329760 3M40-results_50329760.mol2 5.8732 70;220
BDBM50329763 3M40-results_50329763.mol2 4.7412 170;320
BDBM50329766 3M40-results_50329766.mol2 5.9198 170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of J45 from the 3M40 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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