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Computationally docked structures of congeneric ligands similar to BDBM2579. This Compound is an exact match to PDB HET ID STU in crystal structure 1XBC, and this crystal structure was used to guide the docking calculations.
Protein 1XBC
Reference STU, BDBM2579
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50059889 1XBC-results_50059889.mol2 10.3271 3
BDBM50295809 1XBC-results_50295809.mol2 8.3067 300
BDBM50295810 1XBC-results_50295810.mol2 8.0878 >1000
BDBM50295811 1XBC-results_50295811.mol2 8.0118 >1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STU from the 1XBC 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.