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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 1T9N, and this crystal structure was used to guide the docking calculations.
Protein 1T9N
Reference SO4, BDBM26992
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM26991 1T9N-results_26991.mol2 4.8487 89000000
BDBM26992 1T9N-results_26992.mol2 6.0253 >200000000;183000000;89000000;>300000000
BDBM26994 1T9N-results_26994.mol2 3.6511 390000;97000;390000000
BDBM50278322 1T9N-results_50278322.mol2 5.7637 460000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SO4 from the 1T9N 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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