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Computationally docked structures of congeneric ligands similar to BDBM50260279. This Compound is an exact match to PDB HET ID MOY in crystal structure 2IEH, and this crystal structure was used to guide the docking calculations.
Protein 2IEH
Reference MOY, BDBM50260279
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50216502 2IEH-results_50216502.mol2 6.2818 6100;12300;5470;7452;14000;30000
BDBM50216503 2IEH-results_50216503.mol2 4.3596 2000
BDBM50216505 2IEH-results_50216505.mol2 9.2880 24000;10000
BDBM50216506 2IEH-results_50216506.mol2 8.4922 69100;39000
BDBM50216507 2IEH-results_50216507.mol2 5.4963 3000;1500
BDBM50216508 2IEH-results_50216508.mol2 9.1151 62500;23000
BDBM50216509 2IEH-results_50216509.mol2 5.8923 23000;82300
BDBM50216511 2IEH-results_50216511.mol2 8.9559 9500;21000
BDBM50216512 2IEH-results_50216512.mol2 9.3830 22000;3900;18300
BDBM50216513 2IEH-results_50216513.mol2 3.9932 32000;72200
BDBM50216514 2IEH-results_50216514.mol2 3.6797 200
BDBM50260279 2IEH-results_50260279.mol2 7.7795 110;150
BDBM50323769 2IEH-results_50323769.mol2 3.5989 200
BDBM50323770 2IEH-results_50323770.mol2 6.2156 30000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MOY from the 2IEH 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.