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Computationally docked structures of congeneric ligands similar to BDBM26992. This Compound is an exact match to PDB HET ID SO4 in crystal structure 2VVA, and this crystal structure was used to guide the docking calculations.
Protein 2VVA
Reference SO4, BDBM26992
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26991 2VVA-results_26991.mol2 1.9172 89000000
BDBM26992 2VVA-results_26992.mol2 2.1397 >200000000;183000000;89000000;>300000000
BDBM50278322 2VVA-results_50278322.mol2 2.0583 460000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SO4 from the 2VVA 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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