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Computationally docked structures of congeneric ligands similar to BDBM24654. This Compound is an exact match to PDB HET ID LZE in crystal structure 2VU3, and this crystal structure was used to guide the docking calculations.
Protein 2VU3
Reference LZE, BDBM24654
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24639 2VU3-results_24639.mol2 5.4305 850
BDBM24641 2VU3-results_24641.mol2 6.6748 1600
BDBM24642 2VU3-results_24642.mol2 6.3295 90
BDBM24643 2VU3-results_24643.mol2 6.0995 140
BDBM24644 2VU3-results_24644.mol2 6.4302 3
BDBM24645 2VU3-results_24645.mol2 6.1345 25
BDBM24646 2VU3-results_24646.mol2 7.5010 12
BDBM24647 2VU3-results_24647.mol2 7.4675 19
BDBM24648 2VU3-results_24648.mol2 8.0174 38
BDBM24649 2VU3-results_24649.mol2 8.5090 140
BDBM24650 2VU3-results_24650.mol2 8.3525 44
BDBM24651 2VU3-results_24651.mol2 8.7463 750
BDBM24652 2VU3-results_24652.mol2 9.0368 35
BDBM24654 2VU3-results_24654.mol2 8.2978 47
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZE from the 2VU3 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.