Computationally docked structures of congeneric ligands similar to BDBM24639. This Compound is an exact match to PDB HET ID LZ7 in crystal structure 2VTN, and this crystal structure was used to guide the docking calculations.
Protein 2VTN
Reference LZ7, BDBM24639
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24636 2VTN-results_24636.mol2 5.176297000
BDBM24638 2VTN-results_24638.mol2 5.167385000
BDBM24639 2VTN-results_24639.mol2 5.9479850
BDBM24640 2VTN-results_24640.mol2 5.8063730
BDBM24641 2VTN-results_24641.mol2 6.64911600
BDBM24642 2VTN-results_24642.mol2 6.076990
BDBM24643 2VTN-results_24643.mol2 5.8652140
BDBM24644 2VTN-results_24644.mol2 5.87823
BDBM24645 2VTN-results_24645.mol2 6.051825
BDBM24646 2VTN-results_24646.mol2 6.322312
BDBM24647 2VTN-results_24647.mol2 6.204519
BDBM24648 2VTN-results_24648.mol2 6.006138
BDBM24649 2VTN-results_24649.mol2 7.4076140
BDBM24650 2VTN-results_24650.mol2 6.888944
BDBM24651 2VTN-results_24651.mol2 7.3703750
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ7 from the 2VTN 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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