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Computationally docked structures of congeneric ligands similar to BDBM50061310. This Compound is an exact match to PDB HET ID TMJ in crystal structure 2ONY, and this crystal structure was used to guide the docking calculations.
Protein 2ONY
Reference TMJ, BDBM50061310
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13025 2ONY-results_13025.mol2 9.5428 63;39
BDBM50061310 2ONY-results_50061310.mol2 8.0637 210
BDBM50061313 2ONY-results_50061313.mol2 6.0457 20000
BDBM50151345 2ONY-results_50151345.mol2 7.9868 890000
BDBM50186668 2ONY-results_50186668.mol2 9.8333 900
BDBM50186675 2ONY-results_50186675.mol2 8.4493 15000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TMJ from the 2ONY 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.