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Computationally docked structures of congeneric ligands similar to BDBM50182010. This Compound is an exact match to PDB HET ID 7PY in crystal structure 2ETM, and this crystal structure was used to guide the docking calculations.
Protein 2ETM
Reference 7PY, BDBM50182010
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50181966 2ETM-results_50181966.mol2 7.6429 2000
BDBM50181971 2ETM-results_50181971.mol2 6.8806 >10000
BDBM50181982 2ETM-results_50181982.mol2 7.2168 600
BDBM50181983 2ETM-results_50181983.mol2 7.7317 200
BDBM50181985 2ETM-results_50181985.mol2 8.3639 >10000
BDBM50181990 2ETM-results_50181990.mol2 8.2043 9000
BDBM50181996 2ETM-results_50181996.mol2 6.4862 >10000
BDBM50182001 2ETM-results_50182001.mol2 6.2762 >10000
BDBM50182010 2ETM-results_50182010.mol2 7.7448 200;212
BDBM50182015 2ETM-results_50182015.mol2 7.4059 700
BDBM50182018 2ETM-results_50182018.mol2 7.3314 800
BDBM50183977 2ETM-results_50183977.mol2 8.7051 507
BDBM50184009 2ETM-results_50184009.mol2 8.1222 7550
BDBM50184032 2ETM-results_50184032.mol2 7.8328 >10000
BDBM50184049 2ETM-results_50184049.mol2 10.1022 4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 7PY from the 2ETM 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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