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Computationally docked structures of congeneric ligands similar to BDBM50349850. This Compound is an exact match to PDB HET ID D9H in crystal structure 3MMF, and this crystal structure was used to guide the docking calculations.
Protein 3MMF
Reference D9H, BDBM50349850
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50167325 3MMF-results_50167325.mol2 4.3129 65
BDBM50167335 3MMF-results_50167335.mol2 4.7672 49
BDBM50167345 3MMF-results_50167345.mol2 5.5371 146
BDBM50167358 3MMF-results_50167358.mol2 5.3506 39
BDBM50167362 3MMF-results_50167362.mol2 4.1915 38
BDBM50349846 3MMF-results_50349846.mol2 5.6418 41
BDBM50349848 3MMF-results_50349848.mol2 5.0179 561
BDBM50349849 3MMF-results_50349849.mol2 4.7233 412
BDBM50349850 3MMF-results_50349850.mol2 5.3281 37
BDBM50349851 3MMF-results_50349851.mol2 5.9176 119
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D9H from the 3MMF 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.