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Computationally docked structures of congeneric ligands similar to BDBM50025428. This Compound is an exact match to PDB HET ID ASD in crystal structure 3EQM, and this crystal structure was used to guide the docking calculations.
Protein 3EQM
Reference ASD, BDBM50025428
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8592 3EQM-results_8592.mol2 6.3806 20
BDBM50014299 3EQM-results_50014299.mol2 3.0072 2
BDBM50014311 3EQM-results_50014311.mol2 7.5730 9
BDBM50014322 3EQM-results_50014322.mol2 7.7673 3000
BDBM50039160 3EQM-results_50039160.mol2 3.7083 1401200
BDBM50041362 3EQM-results_50041362.mol2 2.7132 350
BDBM50041363 3EQM-results_50041363.mol2 0.0429 311400
BDBM50041364 3EQM-results_50041364.mol2 1.1284 221100
BDBM50041365 3EQM-results_50041365.mol2 3.6717 510
BDBM50041369 3EQM-results_50041369.mol2 3.5142 5240
BDBM50041375 3EQM-results_50041375.mol2 0.8877 720
BDBM50041376 3EQM-results_50041376.mol2 4.3072 140
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ASD from the 3EQM 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.