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Computationally docked structures of congeneric ligands similar to BDBM50149201. This Compound is an exact match to PDB HET ID TZ5 in crystal structure 1Q83, and this crystal structure was used to guide the docking calculations.
Protein 1Q83
Reference TZ5, BDBM50149201
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM31904 1Q83-results_31904.mol2 7.5936 211001100
BDBM50052409 1Q83-results_50052409.mol2 6.9715 1210
BDBM50149201 1Q83-results_50149201.mol2 15.2245 4100.00
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TZ5 from the 1Q83 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.
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