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Computationally docked structures of congeneric ligands similar to BDBM7457. This Compound is an exact match to PDB HET ID FSE in crystal structure 1XO2, and this crystal structure was used to guide the docking calculations.
Protein 1XO2
Reference FSE, BDBM7457
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5655 1XO2-results_5655.mol2 6.9529 80
BDBM7457 1XO2-results_7457.mol2 6.1240 850
BDBM7458 1XO2-results_7458.mol2 5.3740 1700
BDBM7459 1XO2-results_7459.mol2 4.7148 >300000
BDBM7460 1XO2-results_7460.mol2 6.8126 25000
BDBM7461 1XO2-results_7461.mol2 4.2509 6000
BDBM7462 1XO2-results_7462.mol2 6.2829 22000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FSE from the 1XO2 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.