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 11.32357
BDBM28428 3DZ5-results_28428.mol2 11.80345
BDBM28429 3DZ5-results_28429.mol2 11.108115
BDBM28430 3DZ5-results_28430.mol2 10.884718
BDBM28431 3DZ5-results_28431.mol2 10.578355
BDBM28432 3DZ5-results_28432.mol2 10.7854400
BDBM28433 3DZ5-results_28433.mol2 10.53384000
BDBM28436 3DZ5-results_28436.mol2 10.7159170
BDBM28438 3DZ5-results_28438.mol2 10.149931000
BDBM28443 3DZ5-results_28443.mol2 10.062388000
BDBM28448 3DZ5-results_28448.mol2 10.942770000
BDBM28449 3DZ5-results_28449.mol2 10.5838420000
BDBM28452 3DZ5-results_28452.mol2 10.1732600
*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.
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