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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 6.1583 6
BDBM12014 1G46-results_12014.mol2 6.1748 2
BDBM12015 1G46-results_12015.mol2 5.8962 3
BDBM12016 1G46-results_12016.mol2 6.4259 2
BDBM12017 1G46-results_12017.mol2 6.0579 3
BDBM12018 1G46-results_12018.mol2 5.4163 2
BDBM12019 1G46-results_12019.mol2 5.2584 4
BDBM12020 1G46-results_12020.mol2 5.9826 4
BDBM12021 1G46-results_12021.mol2 5.5828 4
BDBM12022 1G46-results_12022.mol2 5.3685 4
BDBM12023 1G46-results_12023.mol2 5.0264 2
*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.