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Computationally docked structures of congeneric ligands similar to BDBM15247. This Compound is an exact match to PDB HET ID A25 in crystal structure 2E9U, and this crystal structure was used to guide the docking calculations.
Protein 2E9U
Reference A25, BDBM15247
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15246 2E9U-results_15246.mol2 8.3661 2022
BDBM15247 2E9U-results_15247.mol2 4.4936 810
BDBM15248 2E9U-results_15248.mol2 4.4297 7;11
BDBM15249 2E9U-results_15249.mol2 5.4726 6
BDBM15250 2E9U-results_15250.mol2 3.5789 28
BDBM15251 2E9U-results_15251.mol2 4.8870 6
BDBM15252 2E9U-results_15252.mol2 6.8036 2
BDBM15253 2E9U-results_15253.mol2 6.9587 1
BDBM15259 2E9U-results_15259.mol2 6.5205 1060
BDBM15260 2E9U-results_15260.mol2 7.6198 >10000
BDBM15261 2E9U-results_15261.mol2 7.5446 6
BDBM15262 2E9U-results_15262.mol2 7.4249 13
BDBM15267 2E9U-results_15267.mol2 3.7782 3
BDBM15268 2E9U-results_15268.mol2 5.7117 2
BDBM50224893 2E9U-results_50224893.mol2 7.1481 0.30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of A25 from the 2E9U 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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