Computationally docked structures of congeneric ligands similar to BDBM12014. This Compound is an exact match to PDB HET ID FSB in crystal structure 1G45, and this crystal structure was used to guide the docking calculations.
Protein 1G45
Reference FSB, BDBM12014
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1G45-results_12013.mol2 5.8904 6
BDBM12015 1G45-results_12015.mol2 5.9829 3
BDBM12016 1G45-results_12016.mol2 6.1941 2
BDBM12019 1G45-results_12019.mol2 5.9787 4
BDBM12020 1G45-results_12020.mol2 6.0130 4
BDBM12021 1G45-results_12021.mol2 5.7847 4
BDBM12022 1G45-results_12022.mol2 5.5892 4
BDBM12023 1G45-results_12023.mol2 5.3365 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FSB from the 1G45 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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