Computationally docked structures of congeneric ligands similar to BDBM12016. This Compound is an exact match to PDB HET ID F2B in crystal structure 1G46, and this crystal structure was used to guide the docking calculations.
Protein 1G46
Reference F2B, BDBM12016
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1G46-results_12013.mol2 6.15836
BDBM12014 1G46-results_12014.mol2 6.17482
BDBM12015 1G46-results_12015.mol2 5.89623
BDBM12016 1G46-results_12016.mol2 6.42592
BDBM12017 1G46-results_12017.mol2 6.05793
BDBM12018 1G46-results_12018.mol2 5.41632
BDBM12019 1G46-results_12019.mol2 5.25844
BDBM12020 1G46-results_12020.mol2 5.98264
BDBM12021 1G46-results_12021.mol2 5.58284
BDBM12022 1G46-results_12022.mol2 5.36854
BDBM12023 1G46-results_12023.mol2 5.02642
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F2B from the 1G46 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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