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Computationally docked structures of congeneric ligands similar to BDBM12073. This Compound is an exact match to PDB HET ID EIN in crystal structure 1ZS0, and this crystal structure was used to guide the docking calculations.
Protein 1ZS0
Reference EIN, BDBM12073
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12072 1ZS0-results_12072.mol2 9.6553 1
BDBM12073 1ZS0-results_12073.mol2 9.3318 810
BDBM50198030 1ZS0-results_50198030.mol2 8.6873 1
BDBM50198031 1ZS0-results_50198031.mol2 9.1719 2
BDBM50198032 1ZS0-results_50198032.mol2 8.9251 260
BDBM50198033 1ZS0-results_50198033.mol2 9.5444 0.39
BDBM50198034 1ZS0-results_50198034.mol2 8.5987 0.81
BDBM50198035 1ZS0-results_50198035.mol2 9.4825 0.40
BDBM50198036 1ZS0-results_50198036.mol2 9.8619 110
BDBM50198037 1ZS0-results_50198037.mol2 8.6329 2
BDBM50198038 1ZS0-results_50198038.mol2 9.7327 0.37
BDBM50198039 1ZS0-results_50198039.mol2 8.6789 1
BDBM50198040 1ZS0-results_50198040.mol2 10.7241 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EIN from the 1ZS0 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.