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Computationally docked structures of congeneric ligands similar to BDBM50156087. This Compound is an exact match to PDB HET ID IHJ in crystal structure 1U9X, and this crystal structure was used to guide the docking calculations.
Protein 1U9X
Reference IHJ, BDBM50156087
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50156087 1U9X-results_50156087.mol2 5.9363 7
BDBM50156089 1U9X-results_50156089.mol2 2.0027 10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IHJ from the 1U9X 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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