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Computationally docked structures of congeneric ligands similar to BDBM12019. This Compound is an exact match to PDB HET ID F6B in crystal structure 1G48, and this crystal structure was used to guide the docking calculations.
Protein 1G48
Reference F6B, BDBM12019
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1G48-results_12013.mol2 5.5631 6
BDBM12015 1G48-results_12015.mol2 5.5199 3
BDBM12019 1G48-results_12019.mol2 5.4491 4
BDBM12020 1G48-results_12020.mol2 5.4994 4
BDBM12021 1G48-results_12021.mol2 4.9804 4
BDBM12022 1G48-results_12022.mol2 4.8468 4
BDBM12023 1G48-results_12023.mol2 5.0905 2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of F6B from the 1G48 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.