Computationally docked structures of congeneric ligands similar to BDBM12013. This Compound is an exact match to PDB HET ID BSB in crystal structure 1G4O, and this crystal structure was used to guide the docking calculations.
Protein 1G4O
Reference BSB, BDBM12013
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM12013 1G4O-results_12013.mol2 5.59736
BDBM12014 1G4O-results_12014.mol2 5.34122
BDBM12015 1G4O-results_12015.mol2 5.04123
BDBM12016 1G4O-results_12016.mol2 5.52262
BDBM12017 1G4O-results_12017.mol2 5.17203
BDBM12018 1G4O-results_12018.mol2 5.10182
BDBM12019 1G4O-results_12019.mol2 5.23424
BDBM12020 1G4O-results_12020.mol2 5.02824
BDBM12021 1G4O-results_12021.mol2 4.77864
BDBM12022 1G4O-results_12022.mol2 4.70984
BDBM12023 1G4O-results_12023.mol2 4.61552
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of BSB from the 1G4O 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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