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Computationally docked structures of congeneric ligands similar to BDBM13014. This Compound is an exact match to PDB HET ID SKA in crystal structure 1YZ3, and this crystal structure was used to guide the docking calculations.
Protein 1YZ3
Reference SKA, BDBM13014
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13014 1YZ3-results_13014.mol2 6.4914 3;10;10000
BDBM50028901 1YZ3-results_50028901.mol2 8.4834 2000
BDBM50028906 1YZ3-results_50028906.mol2 2.4010 10000
BDBM50028908 1YZ3-results_50028908.mol2 1.5564 100
BDBM50028909 1YZ3-results_50028909.mol2 10.5797 2000
BDBM50028910 1YZ3-results_50028910.mol2 1.6850 1000
BDBM50028911 1YZ3-results_50028911.mol2 1.4320 2000
BDBM50028912 1YZ3-results_50028912.mol2 4.0726 7000
BDBM50028913 1YZ3-results_50028913.mol2 9.6811 5000
BDBM50029099 1YZ3-results_50029099.mol2 5.1049 300
BDBM50029101 1YZ3-results_50029101.mol2 2.8251 200
BDBM50029102 1YZ3-results_50029102.mol2 5.5357 200
BDBM50029107 1YZ3-results_50029107.mol2 5.8495 30200
BDBM50029108 1YZ3-results_50029108.mol2 3.1599 20100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKA from the 1YZ3 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.