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Computationally docked structures of congeneric ligands similar to BDBM11930. This Compound is an exact match to PDB HET ID AL9 in crystal structure 1BN4, and this crystal structure was used to guide the docking calculations.
Protein 1BN4
Reference AL9, BDBM11930
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11929 1BN4-results_11929.mol2 5.0796 0.46
BDBM11930 1BN4-results_11930.mol2 6.1987 0.49
BDBM11931 1BN4-results_11931.mol2 4.0884 0.83
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of AL9 from the 1BN4 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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