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Computationally docked structures of congeneric ligands similar to BDBM50329832. This Compound is an exact match to PDB HET ID E02 in crystal structure 3M98, and this crystal structure was used to guide the docking calculations.
Protein 3M98
Reference E02, BDBM50329832
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50326115 3M98-results_50326115.mol2 2.5221 112
BDBM50329822 3M98-results_50329822.mol2 5.6064 330;670;1600
BDBM50329823 3M98-results_50329823.mol2 5.6642 556;600
BDBM50329824 3M98-results_50329824.mol2 5.0625 833;800
BDBM50329825 3M98-results_50329825.mol2 6.3412 454;500
BDBM50329826 3M98-results_50329826.mol2 5.5147 667;700
BDBM50329828 3M98-results_50329828.mol2 6.0001 4200
BDBM50329829 3M98-results_50329829.mol2 5.3056 1000
BDBM50329832 3M98-results_50329832.mol2 6.0648 530;590;1600
BDBM50329833 3M98-results_50329833.mol2 7.6211 100
BDBM50329835 3M98-results_50329835.mol2 6.7924 60
BDBM50380153 3M98-results_50380153.mol2 7.6463 150;220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E02 from the 3M98 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.