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Computationally docked structures of congeneric ligands similar to BDBM50204694. This Compound is an exact match to PDB HET ID 76A in crystal structure 2E9N, and this crystal structure was used to guide the docking calculations.
Protein 2E9N
Reference 76A, BDBM50204694
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91830 2E9N-results_91830.mol2 7.6492 4
BDBM91843 2E9N-results_91843.mol2 8.8442 19
BDBM91890 2E9N-results_91890.mol2 9.4026 173
BDBM91943 2E9N-results_91943.mol2 5.0650 55
BDBM50204722 2E9N-results_50204722.mol2 10.0434 4
BDBM50212493 2E9N-results_50212493.mol2 6.6761 >10000
BDBM50212496 2E9N-results_50212496.mol2 8.2570 0.24
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 76A from the 2E9N 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.