Computationally docked structures of congeneric ligands similar to BDBM50207861. This Compound is an exact match to PDB HET ID MUH in crystal structure 2OSC, and this crystal structure was used to guide the docking calculations.
Protein 2OSC
Reference MUH, BDBM50207861
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM13530 2OSC-results_13530.mol2 7.8402>10000
BDBM14971 2OSC-results_14971.mol2 9.35774
BDBM14973 2OSC-results_14973.mol2 6.4620504
BDBM14974 2OSC-results_14974.mol2 10.30951
BDBM14975 2OSC-results_14975.mol2 7.312343
BDBM14976 2OSC-results_14976.mol2 3.7003181
BDBM15020 2OSC-results_15020.mol2 3.831585
BDBM35318 2OSC-results_35318.mol2 6.403147
BDBM35321 2OSC-results_35321.mol2 5.8130400
BDBM35322 2OSC-results_35322.mol2 2.28628
BDBM50207861 2OSC-results_50207861.mol2 8.268517
BDBM50237710 2OSC-results_50237710.mol2 7.40131000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of MUH from the 2OSC 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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