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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 1G6T, and this crystal structure was used to guide the docking calculations.
Protein 1G6T
Reference S3P, BDBM50280242
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50280240 1G6T-results_50280240.mol2 21.3736 15
BDBM50280241 1G6T-results_50280241.mol2 15.2106 90000;85000
BDBM50280242 1G6T-results_50280242.mol2 15.2756 7000;8000
BDBM50281341 1G6T-results_50281341.mol2 20.7882 1000
BDBM50281343 1G6T-results_50281343.mol2 20.4341 1500
BDBM50281988 1G6T-results_50281988.mol2 15.3698 7000
BDBM50281990 1G6T-results_50281990.mol2 20.8993 1000
BDBM50281993 1G6T-results_50281993.mol2 20.4059 1500100000
BDBM50281995 1G6T-results_50281995.mol2 11.1573 7500000
BDBM50281998 1G6T-results_50281998.mol2 9.7813 >90000000
BDBM50283578 1G6T-results_50283578.mol2 18.8353 1500100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of S3P from the 1G6T 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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