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Computationally docked structures of congeneric ligands similar to BDBM50280240. This Compound is an exact match to PDB HET ID SC1 in crystal structure 1X8R, and this crystal structure was used to guide the docking calculations.
Protein 1X8R
Reference SC1, BDBM50280240
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50280240 1X8R-results_50280240.mol2 24.0393 15
BDBM50280241 1X8R-results_50280241.mol2 14.7081 90000;85000
BDBM50280242 1X8R-results_50280242.mol2 15.8386 7000;8000
BDBM50281341 1X8R-results_50281341.mol2 21.3588 1000
BDBM50281342 1X8R-results_50281342.mol2 14.6745 >90000000
BDBM50281343 1X8R-results_50281343.mol2 20.5144 1500
BDBM50281345 1X8R-results_50281345.mol2 14.4855 >90000000
BDBM50281988 1X8R-results_50281988.mol2 15.9196 7000
BDBM50281989 1X8R-results_50281989.mol2 9.3753 >90000000
BDBM50281990 1X8R-results_50281990.mol2 21.2533 1000
BDBM50281993 1X8R-results_50281993.mol2 20.5484 1500100000
BDBM50281994 1X8R-results_50281994.mol2 14.5188 >90000000
BDBM50283578 1X8R-results_50283578.mol2 19.7603 1500100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SC1 from the 1X8R 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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