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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 6.2340 1304100;4
BDBM50277637 3E5A-results_50277637.mol2 9.3084 2
BDBM50277639 3E5A-results_50277639.mol2 9.9785 2
BDBM50293690 3E5A-results_50293690.mol2 8.0169 1
BDBM50293694 3E5A-results_50293694.mol2 8.4127 5
BDBM50293695 3E5A-results_50293695.mol2 8.9156 4
BDBM50293696 3E5A-results_50293696.mol2 8.3097 10
*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.