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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 9.3577 4
BDBM14973 2OSC-results_14973.mol2 6.4620 504
BDBM14974 2OSC-results_14974.mol2 10.3095 1
BDBM14975 2OSC-results_14975.mol2 7.3123 43
BDBM14976 2OSC-results_14976.mol2 3.7003 181
BDBM15020 2OSC-results_15020.mol2 3.8315 85
BDBM35318 2OSC-results_35318.mol2 6.4031 47
BDBM35321 2OSC-results_35321.mol2 5.8130 400
BDBM35322 2OSC-results_35322.mol2 2.2862 8
BDBM50207861 2OSC-results_50207861.mol2 8.2685 17
BDBM50237710 2OSC-results_50237710.mol2 7.4013 1000
*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.