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 4.8463850
BDBM24640 2VTT-results_24640.mol2 5.0232730
BDBM24641 2VTT-results_24641.mol2 5.88371600
BDBM24643 2VTT-results_24643.mol2 6.1732140
BDBM24644 2VTT-results_24644.mol2 6.58093
BDBM24645 2VTT-results_24645.mol2 6.747925
BDBM24646 2VTT-results_24646.mol2 7.073612
BDBM24647 2VTT-results_24647.mol2 6.858919
BDBM24648 2VTT-results_24648.mol2 7.881538
BDBM24649 2VTT-results_24649.mol2 8.7945140
BDBM24650 2VTT-results_24650.mol2 8.599044
BDBM24651 2VTT-results_24651.mol2 8.7053750
BDBM24652 2VTT-results_24652.mol2 9.294035
BDBM24653 2VTT-results_24653.mol2 8.0444110
BDBM24654 2VTT-results_24654.mol2 7.606247
*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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