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Computationally docked structures of congeneric ligands similar to BDBM15169. This Compound is an exact match to PDB HET ID IQO in crystal structure 3O96, and this crystal structure was used to guide the docking calculations.
Protein 3O96
Reference IQO, BDBM15169
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM15149 3O96-results_15149.mol2 9.7898 290;295
BDBM15162 3O96-results_15162.mol2 10.5930 240
BDBM15163 3O96-results_15163.mol2 10.9489 166
BDBM15164 3O96-results_15164.mol2 10.7098 63
BDBM15165 3O96-results_15165.mol2 10.6220 20
BDBM15166 3O96-results_15166.mol2 9.5803 1089
BDBM15167 3O96-results_15167.mol2 11.9809 55
BDBM15168 3O96-results_15168.mol2 11.5257 85
BDBM15169 3O96-results_15169.mol2 11.7698 58;200;305
BDBM15170 3O96-results_15170.mol2 9.8400 365
BDBM50298449 3O96-results_50298449.mol2 12.3641 1089
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IQO from the 3O96 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.