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Computationally docked structures of congeneric ligands similar to BDBM24054. This Compound is an exact match to PDB HET ID N2T in crystal structure 2FKY, and this crystal structure was used to guide the docking calculations.
Protein 2FKY
Reference N2T, BDBM24054
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24055 2FKY-results_24055.mol2 6.8467 50
BDBM24056 2FKY-results_24056.mol2 7.0294 16
BDBM24057 2FKY-results_24057.mol2 7.4882 5
BDBM50181135 2FKY-results_50181135.mol2 7.0966 6
BDBM50181136 2FKY-results_50181136.mol2 6.7370 7
BDBM50181142 2FKY-results_50181142.mol2 6.5753 4
BDBM50209227 2FKY-results_50209227.mol2 10.0239 10
BDBM50209228 2FKY-results_50209228.mol2 9.6280 23;2
BDBM50209229 2FKY-results_50209229.mol2 11.0914 12
BDBM50209230 2FKY-results_50209230.mol2 9.9218 5;24;123
BDBM50209231 2FKY-results_50209231.mol2 10.4797 110
BDBM50209232 2FKY-results_50209232.mol2 9.6140 10
BDBM50220328 2FKY-results_50220328.mol2 9.7783 5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N2T from the 2FKY 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.