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Computationally docked structures of congeneric ligands similar to BDBM17948. This Compound is an exact match to PDB HET ID C39 in crystal structure 2V12, and this crystal structure was used to guide the docking calculations.
Protein 2V12
Reference C39, BDBM17948
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM17947 2V12-results_17947.mol2 15.5390 22
BDBM17948 2V12-results_17948.mol2 17.4591 0.90
BDBM50298188 2V12-results_50298188.mol2 12.1367 670
BDBM50298191 2V12-results_50298191.mol2 14.8866 2;5
BDBM50298196 2V12-results_50298196.mol2 12.5594 8;13
BDBM50298197 2V12-results_50298197.mol2 8.0427 2;7
BDBM50298198 2V12-results_50298198.mol2 14.5037 8;21
BDBM50298203 2V12-results_50298203.mol2 3.3252 13;14
BDBM50330342 2V12-results_50330342.mol2 4.0241 39
BDBM50330360 2V12-results_50330360.mol2 16.4393 0.30
BDBM50345193 2V12-results_50345193.mol2 14.6433 0.90
BDBM50348992 2V12-results_50348992.mol2 19.1893 1
BDBM50348993 2V12-results_50348993.mol2 17.1805 4
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C39 from the 2V12 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.