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Computationally docked structures of congeneric ligands similar to BDBM24633. This Compound is an exact match to PDB HET ID LZC in crystal structure 2VTS, and this crystal structure was used to guide the docking calculations.
Protein 2VTS
Reference LZC, BDBM24633
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM11428 2VTS-results_11428.mol2 7.2057 59
BDBM11429 2VTS-results_11429.mol2 2.4859 4
BDBM11430 2VTS-results_11430.mol2 10.7414 7
BDBM11431 2VTS-results_11431.mol2 11.3351 8
BDBM11433 2VTS-results_11433.mol2 6.4409 61
BDBM11434 2VTS-results_11434.mol2 4.9333 92
BDBM11436 2VTS-results_11436.mol2 5.7795 2100
BDBM11441 2VTS-results_11441.mol2 10.4318 16
BDBM24632 2VTS-results_24632.mol2 7.2896 1500
BDBM24633 2VTS-results_24633.mol2 10.4740 30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZC from the 2VTS 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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