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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 5.5973 6
BDBM12014 1G4O-results_12014.mol2 5.3412 2
BDBM12015 1G4O-results_12015.mol2 5.0412 3
BDBM12016 1G4O-results_12016.mol2 5.5226 2
BDBM12017 1G4O-results_12017.mol2 5.1720 3
BDBM12018 1G4O-results_12018.mol2 5.1018 2
BDBM12019 1G4O-results_12019.mol2 5.2342 4
BDBM12020 1G4O-results_12020.mol2 5.0282 4
BDBM12021 1G4O-results_12021.mol2 4.7786 4
BDBM12022 1G4O-results_12022.mol2 4.7098 4
BDBM12023 1G4O-results_12023.mol2 4.6155 2
*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.