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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 8.2134 11300
BDBM50307321 3LC3-results_50307321.mol2 8.3873 21600
BDBM50307334 3LC3-results_50307334.mol2 6.9325 5900
BDBM50307335 3LC3-results_50307335.mol2 6.0098 1900
BDBM50307336 3LC3-results_50307336.mol2 7.6334 3800
BDBM50307337 3LC3-results_50307337.mol2 8.0225 3800
BDBM50307339 3LC3-results_50307339.mol2 7.9397 700
BDBM50307340 3LC3-results_50307340.mol2 7.9542 900
BDBM50307341 3LC3-results_50307341.mol2 7.4161 450
BDBM50307342 3LC3-results_50307342.mol2 8.4498 450
BDBM50307343 3LC3-results_50307343.mol2 8.1992 250
BDBM50307344 3LC3-results_50307344.mol2 8.5299 900
BDBM50307348 3LC3-results_50307348.mol2 7.1468 24200
BDBM50307350 3LC3-results_50307350.mol2 7.6599 7200
BDBM50307351 3LC3-results_50307351.mol2 7.7223 26900
*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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