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Computationally docked structures of congeneric ligands similar to BDBM50341989. This Compound is an exact match to PDB HET ID FRJ in crystal structure 1T4J, and this crystal structure was used to guide the docking calculations.
Protein 1T4J
Reference FRJ, BDBM50341989
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50086942 1T4J-results_50086942.mol2 5.4738 1100
BDBM50308000 1T4J-results_50308000.mol2 1.7452 3000;8000
BDBM50341989 1T4J-results_50341989.mol2 5.6501 6810;8000
BDBM50348091 1T4J-results_50348091.mol2 2.0847 38000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FRJ from the 1T4J 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.