Computationally docked structures of congeneric ligands similar to BDBM50293106. This Compound is an exact match to PDB HET ID 0NJ in crystal structure 4E5D, and this crystal structure was used to guide the docking calculations.
Protein 4E5D
Reference 0NJ, BDBM50293106
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50129784 4E5D-results_50129784.mol2 4.5538700
BDBM50293105 4E5D-results_50293105.mol2 3.08041000
BDBM50293106 4E5D-results_50293106.mol2 5.6583600
BDBM50293109 4E5D-results_50293109.mol2 6.02511500
BDBM50293110 4E5D-results_50293110.mol2 5.02431300
BDBM50293111 4E5D-results_50293111.mol2 5.61511500
BDBM50293118 4E5D-results_50293118.mol2 3.24112200
BDBM50293120 4E5D-results_50293120.mol2 3.98832800
BDBM50293122 4E5D-results_50293122.mol2 5.64653200
BDBM50293123 4E5D-results_50293123.mol2 3.96573500
BDBM50293126 4E5D-results_50293126.mol2 6.65778900
BDBM50293127 4E5D-results_50293127.mol2 4.86695400
BDBM50293128 4E5D-results_50293128.mol2 4.00205700
BDBM50293129 4E5D-results_50293129.mol2 4.523124200
BDBM50293130 4E5D-results_50293130.mol2 7.058913400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 0NJ from the 4E5D 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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