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Computationally docked structures of congeneric ligands similar to BDBM28434. This Compound is an exact match to PDB HET ID O8M in crystal structure 3DZ7, and this crystal structure was used to guide the docking calculations.
Protein 3DZ7
Reference O8M, BDBM28434
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM28421 3DZ7-results_28421.mol2 10.7660 7
BDBM28428 3DZ7-results_28428.mol2 9.8033 5
BDBM28429 3DZ7-results_28429.mol2 8.2746 15
BDBM28432 3DZ7-results_28432.mol2 10.1331 400
BDBM28433 3DZ7-results_28433.mol2 9.8460 4000
BDBM28435 3DZ7-results_28435.mol2 9.9606 7000
BDBM28436 3DZ7-results_28436.mol2 9.8112 170
BDBM28438 3DZ7-results_28438.mol2 10.4769 31000
BDBM28443 3DZ7-results_28443.mol2 9.1742 88000
BDBM28448 3DZ7-results_28448.mol2 10.8491 70000
BDBM28449 3DZ7-results_28449.mol2 10.4146 420000
BDBM28452 3DZ7-results_28452.mol2 8.2439 600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of O8M from the 3DZ7 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.