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Computationally docked structures of congeneric ligands similar to BDBM7960. This Compound is an exact match to PDB HET ID AX7 in crystal structure 3GN1, and this crystal structure was used to guide the docking calculations.
Protein 3GN1
Reference AX7, BDBM7960
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7960 3GN1-results_7960.mol2 2.9458 288000
BDBM31794 3GN1-results_31794.mol2 3.3360 10600
BDBM31796 3GN1-results_31796.mol2 0.3806 >200000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AX7 from the 3GN1 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.