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Computationally docked structures of congeneric ligands similar to BDBM50195206. This Compound is an exact match to PDB HET ID 373 in crystal structure 2HXQ, and this crystal structure was used to guide the docking calculations.
Protein 2HXQ
Reference 373, BDBM50195206
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50195198 2HXQ-results_50195198.mol2 8.0351 0.70
BDBM50195202 2HXQ-results_50195202.mol2 7.7824 14
BDBM50195203 2HXQ-results_50195203.mol2 7.2466 190
BDBM50195206 2HXQ-results_50195206.mol2 7.5161 140
BDBM50195207 2HXQ-results_50195207.mol2 7.4062 5
BDBM50195209 2HXQ-results_50195209.mol2 8.3664 1
BDBM50195212 2HXQ-results_50195212.mol2 7.2981 3
BDBM50195219 2HXQ-results_50195219.mol2 7.4914 580
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 373 from the 2HXQ 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.