Computationally docked structures of congeneric ligands similar to BDBM13534. This Compound is an exact match to PDB HET ID VX6 in crystal structure 3E5A, and this crystal structure was used to guide the docking calculations.
Protein 3E5A
Reference VX6, BDBM13534
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13534 3E5A-results_13534.mol2 6.23401304
BDBM50277637 3E5A-results_50277637.mol2 9.30842
BDBM50277639 3E5A-results_50277639.mol2 9.97852
BDBM50293690 3E5A-results_50293690.mol2 8.01691
BDBM50293694 3E5A-results_50293694.mol2 8.41275
BDBM50293695 3E5A-results_50293695.mol2 8.91564
BDBM50293696 3E5A-results_50293696.mol2 8.309710
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VX6 from the 3E5A 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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