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Computationally docked structures of congeneric ligands similar to BDBM13952. This Compound is an exact match to PDB HET ID 794 in crystal structure 1NO6, and this crystal structure was used to guide the docking calculations.
Protein 1NO6
Reference 794, BDBM13952
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13951 1NO6-results_13951.mol2 11.8358 100000
BDBM13952 1NO6-results_13952.mol2 12.6367 15848926000
BDBM13958 1NO6-results_13958.mol2 12.1328 17000;25119
BDBM50118757 1NO6-results_50118757.mol2 9.8909 1700000;1698244
BDBM50118777 1NO6-results_50118777.mol2 10.2287 1100000;1096478
BDBM50118789 1NO6-results_50118789.mol2 10.0006 23000;22909
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 794 from the 1NO6 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.