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Computationally docked structures of congeneric ligands similar to BDBM31798. This Compound is an exact match to PDB HET ID AX8 in crystal structure 3GN2, and this crystal structure was used to guide the docking calculations.
Protein 3GN2
Reference AX8, BDBM31798
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31796 3GN2-results_31796.mol2 2.6557 >200000
BDBM31797 3GN2-results_31797.mol2 3.8820 23900
BDBM31798 3GN2-results_31798.mol2 3.6707 400
BDBM31799 3GN2-results_31799.mol2 3.5795 510
BDBM31800 3GN2-results_31800.mol2 5.2658 47
BDBM31801 3GN2-results_31801.mol2 4.4586 7
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AX8 from the 3GN2 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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