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Computationally docked structures of congeneric ligands similar to BDBM50280242. This Compound is an exact match to PDB HET ID S3P in crystal structure 1G6S, and this crystal structure was used to guide the docking calculations.
Protein 1G6S
Reference S3P, BDBM50280242
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50280239 1G6S-results_50280239.mol2 15.5427 8000
BDBM50280240 1G6S-results_50280240.mol2 20.9302 15
BDBM50280241 1G6S-results_50280241.mol2 15.6845 90000;85000
BDBM50280242 1G6S-results_50280242.mol2 16.3893 7000;8000
BDBM50281341 1G6S-results_50281341.mol2 21.5816 1000
BDBM50281343 1G6S-results_50281343.mol2 20.9194 1500
BDBM50281345 1G6S-results_50281345.mol2 14.5474 >90000000
BDBM50281988 1G6S-results_50281988.mol2 16.6166 7000
BDBM50281990 1G6S-results_50281990.mol2 21.3782 1000
BDBM50281993 1G6S-results_50281993.mol2 20.8902 1500100000
BDBM50281995 1G6S-results_50281995.mol2 11.6591 7500000
BDBM50281998 1G6S-results_50281998.mol2 10.2030 >90000000
BDBM50283578 1G6S-results_50283578.mol2 19.5555 1500100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S3P from the 1G6S 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.