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Computationally docked structures of congeneric ligands similar to BDBM24650. This Compound is an exact match to PDB HET ID LZD in crystal structure 2VTT, and this crystal structure was used to guide the docking calculations.
Protein 2VTT
Reference LZD, BDBM24650
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24639 2VTT-results_24639.mol2 4.8463 850
BDBM24640 2VTT-results_24640.mol2 5.0232 730
BDBM24641 2VTT-results_24641.mol2 5.8837 1600
BDBM24643 2VTT-results_24643.mol2 6.1732 140
BDBM24644 2VTT-results_24644.mol2 6.5809 3
BDBM24645 2VTT-results_24645.mol2 6.7479 25
BDBM24646 2VTT-results_24646.mol2 7.0736 12
BDBM24647 2VTT-results_24647.mol2 6.8589 19
BDBM24648 2VTT-results_24648.mol2 7.8815 38
BDBM24649 2VTT-results_24649.mol2 8.7945 140
BDBM24650 2VTT-results_24650.mol2 8.5990 44
BDBM24651 2VTT-results_24651.mol2 8.7053 750
BDBM24652 2VTT-results_24652.mol2 9.2940 35
BDBM24653 2VTT-results_24653.mol2 8.0444 110
BDBM24654 2VTT-results_24654.mol2 7.6062 47
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZD from the 2VTT 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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