Computationally docked structures of congeneric ligands similar to BDBM24649. This Compound is an exact match to PDB HET ID LZA in crystal structure 2VTQ, and this crystal structure was used to guide the docking calculations.
Protein 2VTQ
Reference LZA, BDBM24649
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24639 2VTQ-results_24639.mol2 4.8659850
BDBM24641 2VTQ-results_24641.mol2 3.07541600
BDBM24642 2VTQ-results_24642.mol2 6.570590
BDBM24643 2VTQ-results_24643.mol2 6.6450140
BDBM24644 2VTQ-results_24644.mol2 6.69363
BDBM24645 2VTQ-results_24645.mol2 6.872725
BDBM24646 2VTQ-results_24646.mol2 7.573612
BDBM24647 2VTQ-results_24647.mol2 7.726719
BDBM24648 2VTQ-results_24648.mol2 7.940938
BDBM24649 2VTQ-results_24649.mol2 8.9015140
BDBM24650 2VTQ-results_24650.mol2 7.776744
BDBM24651 2VTQ-results_24651.mol2 8.9358750
BDBM24652 2VTQ-results_24652.mol2 9.178335
BDBM24653 2VTQ-results_24653.mol2 8.6881110
BDBM24654 2VTQ-results_24654.mol2 8.349847
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZA from the 2VTQ 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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