Computationally docked structures of congeneric ligands similar to BDBM28432. This Compound is an exact match to PDB HET ID C8M in crystal structure 3DZ4, and this crystal structure was used to guide the docking calculations.
Protein 3DZ4
Reference C8M, BDBM28432
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM28421 3DZ4-results_28421.mol2 11.89777
BDBM28428 3DZ4-results_28428.mol2 11.85635
BDBM28429 3DZ4-results_28429.mol2 10.190915
BDBM28432 3DZ4-results_28432.mol2 11.2629400
BDBM28433 3DZ4-results_28433.mol2 11.06574000
BDBM28435 3DZ4-results_28435.mol2 10.62767000
BDBM28436 3DZ4-results_28436.mol2 10.1427170
BDBM28437 3DZ4-results_28437.mol2 8.67611500
BDBM28438 3DZ4-results_28438.mol2 9.876831000
BDBM28443 3DZ4-results_28443.mol2 10.780788000
BDBM28448 3DZ4-results_28448.mol2 12.314470000
BDBM28449 3DZ4-results_28449.mol2 12.2269420000
BDBM28452 3DZ4-results_28452.mol2 9.4262600
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C8M from the 3DZ4 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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