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Computationally docked structures of congeneric ligands similar to BDBM50209559. This Compound is an exact match to PDB HET ID 006 in crystal structure 3QS1, and this crystal structure was used to guide the docking calculations.
Protein 3QS1
Reference 006, BDBM50209559
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM8001 3QS1-results_8001.mol2 8.9830 27
BDBM8030 3QS1-results_8030.mol2 7.2180 1300
BDBM8085 3QS1-results_8085.mol2 4.1567 200
BDBM8089 3QS1-results_8089.mol2 7.8958 180
BDBM8091 3QS1-results_8091.mol2 8.2297 63
BDBM8098 3QS1-results_8098.mol2 9.3131 24
BDBM8112 3QS1-results_8112.mol2 6.5909 54
BDBM50173739 3QS1-results_50173739.mol2 6.8961 2000
BDBM50173742 3QS1-results_50173742.mol2 6.5648 1090
BDBM50209559 3QS1-results_50209559.mol2 12.5997 280
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 006 from the 3QS1 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.