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Computationally docked structures of congeneric ligands similar to BDBM28421. This Compound is an exact match to PDB HET ID M8M in crystal structure 3DZ5, and this crystal structure was used to guide the docking calculations.
Protein 3DZ5
Reference M8M, BDBM28421
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM28421 3DZ5-results_28421.mol2 11.3235 7
BDBM28428 3DZ5-results_28428.mol2 11.8034 5
BDBM28429 3DZ5-results_28429.mol2 11.1081 15
BDBM28430 3DZ5-results_28430.mol2 10.8847 18
BDBM28431 3DZ5-results_28431.mol2 10.5783 55
BDBM28432 3DZ5-results_28432.mol2 10.7854 400
BDBM28433 3DZ5-results_28433.mol2 10.5338 4000
BDBM28436 3DZ5-results_28436.mol2 10.7159 170
BDBM28438 3DZ5-results_28438.mol2 10.1499 31000
BDBM28443 3DZ5-results_28443.mol2 10.0623 88000
BDBM28448 3DZ5-results_28448.mol2 10.9427 70000
BDBM28449 3DZ5-results_28449.mol2 10.5838 420000
BDBM28452 3DZ5-results_28452.mol2 10.1732 600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M8M from the 3DZ5 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.