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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 11.8977 7
BDBM28428 3DZ4-results_28428.mol2 11.8563 5
BDBM28429 3DZ4-results_28429.mol2 10.1909 15
BDBM28432 3DZ4-results_28432.mol2 11.2629 400
BDBM28433 3DZ4-results_28433.mol2 11.0657 4000
BDBM28435 3DZ4-results_28435.mol2 10.6276 7000
BDBM28436 3DZ4-results_28436.mol2 10.1427 170
BDBM28437 3DZ4-results_28437.mol2 8.6761 1500
BDBM28438 3DZ4-results_28438.mol2 9.8768 31000
BDBM28443 3DZ4-results_28443.mol2 10.7807 88000
BDBM28448 3DZ4-results_28448.mol2 12.3144 70000
BDBM28449 3DZ4-results_28449.mol2 12.2269 420000
BDBM28452 3DZ4-results_28452.mol2 9.4262 600
*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.