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 6.49143;10;10000
BDBM50028901 1YZ3-results_50028901.mol2 8.48342000
BDBM50028906 1YZ3-results_50028906.mol2 2.401010000
BDBM50028908 1YZ3-results_50028908.mol2 1.5564100
BDBM50028909 1YZ3-results_50028909.mol2 10.57972000
BDBM50028910 1YZ3-results_50028910.mol2 1.68501000
BDBM50028911 1YZ3-results_50028911.mol2 1.43202000
BDBM50028912 1YZ3-results_50028912.mol2 4.07267000
BDBM50028913 1YZ3-results_50028913.mol2 9.68115000
BDBM50029099 1YZ3-results_50029099.mol2 5.1049300
BDBM50029101 1YZ3-results_50029101.mol2 2.8251200
BDBM50029102 1YZ3-results_50029102.mol2 5.5357200
BDBM50029107 1YZ3-results_50029107.mol2 5.849530200
BDBM50029108 1YZ3-results_50029108.mol2 3.159920100
*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.
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