Computationally docked structures of congeneric ligands similar to BDBM50307334. This Compound is an exact match to PDB HET ID IYX in crystal structure 3LC3, and this crystal structure was used to guide the docking calculations.
Protein 3LC3
Reference IYX, BDBM50307334
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50307317 3LC3-results_50307317.mol2 8.213411300
BDBM50307321 3LC3-results_50307321.mol2 8.387321600
BDBM50307334 3LC3-results_50307334.mol2 6.93255900
BDBM50307335 3LC3-results_50307335.mol2 6.00981900
BDBM50307336 3LC3-results_50307336.mol2 7.63343800
BDBM50307337 3LC3-results_50307337.mol2 8.02253800
BDBM50307339 3LC3-results_50307339.mol2 7.9397700
BDBM50307340 3LC3-results_50307340.mol2 7.9542900
BDBM50307341 3LC3-results_50307341.mol2 7.4161450
BDBM50307342 3LC3-results_50307342.mol2 8.4498450
BDBM50307343 3LC3-results_50307343.mol2 8.1992250
BDBM50307344 3LC3-results_50307344.mol2 8.5299900
BDBM50307348 3LC3-results_50307348.mol2 7.146824200
BDBM50307350 3LC3-results_50307350.mol2 7.65997200
BDBM50307351 3LC3-results_50307351.mol2 7.722326900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IYX from the 3LC3 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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