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Computationally docked structures of congeneric ligands similar to BDBM13958. This Compound is an exact match to PDB HET ID 968 in crystal structure 1ONZ, and this crystal structure was used to guide the docking calculations.
Protein 1ONZ
Reference 968, BDBM13958
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13951 1ONZ-results_13951.mol2 12.5267 100000
BDBM13953 1ONZ-results_13953.mol2 16.0507 1100;631
BDBM13957 1ONZ-results_13957.mol2 12.2572 39000;39811
BDBM13958 1ONZ-results_13958.mol2 12.4035 17000;25119
BDBM13960 1ONZ-results_13960.mol2 12.0187 60000;39811
BDBM13961 1ONZ-results_13961.mol2 11.7810 35000
BDBM13962 1ONZ-results_13962.mol2 12.6405 24000;25119
BDBM50118757 1ONZ-results_50118757.mol2 10.6773 1700000;1698244
BDBM50118768 1ONZ-results_50118768.mol2 9.6077 1100000;1258925
BDBM50118777 1ONZ-results_50118777.mol2 10.0138 1100000;1096478
BDBM50118789 1ONZ-results_50118789.mol2 10.0459 23000;22909
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 968 from the 1ONZ 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.