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Computationally docked structures of congeneric ligands similar to BDBM28448. This Compound is an exact match to PDB HET ID A8M in crystal structure 3DZ2, and this crystal structure was used to guide the docking calculations.
Protein 3DZ2
Reference A8M, BDBM28448
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM28421 3DZ2-results_28421.mol2 12.8907 7
BDBM28428 3DZ2-results_28428.mol2 11.5563 5
BDBM28429 3DZ2-results_28429.mol2 10.2487 15
BDBM28430 3DZ2-results_28430.mol2 10.7874 18
BDBM28432 3DZ2-results_28432.mol2 11.6866 400
BDBM28433 3DZ2-results_28433.mol2 11.4434 4000
BDBM28436 3DZ2-results_28436.mol2 11.5043 170
BDBM28438 3DZ2-results_28438.mol2 11.7928 31000
BDBM28441 3DZ2-results_28441.mol2 10.9869 500000
BDBM28443 3DZ2-results_28443.mol2 11.2380 88000
BDBM28448 3DZ2-results_28448.mol2 12.2710 70000
BDBM28449 3DZ2-results_28449.mol2 12.0855 420000
BDBM28452 3DZ2-results_28452.mol2 9.0382 600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A8M from the 3DZ2 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.