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Computationally docked structures of congeneric ligands similar to BDBM14776. This Compound is an exact match to PDB HET ID VDN in crystal structure 1XOT, and this crystal structure was used to guide the docking calculations.
Protein 1XOT
Reference VDN, BDBM14776
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14390 1XOT-results_14390.mol2 9.3864 20000
BDBM14776 1XOT-results_14776.mol2 10.3568 3800
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VDN from the 1XOT 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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