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Computationally docked structures of congeneric ligands similar to BDBM26998. This Compound is an exact match to PDB HET ID TRU in crystal structure 1ZGF, and this crystal structure was used to guide the docking calculations.
Protein 1ZGF
Reference TRU, BDBM26998
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13076 1ZGF-results_13076.mol2 5.7385 290;2900005495
BDBM26998 1ZGF-results_26998.mol2 6.3625 91
BDBM50174036 1ZGF-results_50174036.mol2 6.1067 100
BDBM50190241 1ZGF-results_50190241.mol2 6.2226 9
BDBM50211825 1ZGF-results_50211825.mol2 5.4534 12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TRU from the 1ZGF 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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