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Computationally docked structures of congeneric ligands similar to BDBM13017. This Compound is an exact match to PDB HET ID SKF in crystal structure 1HNN, and this crystal structure was used to guide the docking calculations.
Protein 1HNN
Reference SKF, BDBM13017
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13017 1HNN-results_13017.mol2 6.4762 280;120;580;2840
BDBM13018 1HNN-results_13018.mol2 5.7084 790
BDBM13023 1HNN-results_13023.mol2 8.6201 52;2100
BDBM13029 1HNN-results_13029.mol2 7.8622 3700
BDBM50061313 1HNN-results_50061313.mol2 6.0118 20000
BDBM50151331 1HNN-results_50151331.mol2 4.2136 66000
BDBM50163105 1HNN-results_50163105.mol2 9.3284 750
BDBM50174122 1HNN-results_50174122.mol2 7.1559 8000
BDBM50186677 1HNN-results_50186677.mol2 7.0552 680
BDBM50240933 1HNN-results_50240933.mol2 8.4164 170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKF from the 1HNN 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.