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 6.380620
BDBM50014299 3EQM-results_50014299.mol2 3.00722
BDBM50014311 3EQM-results_50014311.mol2 7.57309
BDBM50014322 3EQM-results_50014322.mol2 7.76733000
BDBM50039160 3EQM-results_50039160.mol2 3.70831401200
BDBM50041362 3EQM-results_50041362.mol2 2.7132350
BDBM50041363 3EQM-results_50041363.mol2 0.0429311400
BDBM50041364 3EQM-results_50041364.mol2 1.1284221100
BDBM50041365 3EQM-results_50041365.mol2 3.6717510
BDBM50041369 3EQM-results_50041369.mol2 3.51425240
BDBM50041375 3EQM-results_50041375.mol2 0.8877720
BDBM50041376 3EQM-results_50041376.mol2 4.3072140
*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.
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