Computationally docked structures of congeneric ligands similar to BDBM25792. This Compound is an exact match to PDB HET ID 4PI in crystal structure 2NSD, and this crystal structure was used to guide the docking calculations.
Protein 2NSD
Reference 4PI, BDBM25792
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM25772 2NSD-results_25772.mol2 5.427638860
BDBM25773 2NSD-results_25773.mol2 5.927916640
BDBM25774 2NSD-results_25774.mol2 5.96246260
BDBM25775 2NSD-results_25775.mol2 5.20573070
BDBM25780 2NSD-results_25780.mol2 5.4485>100000
BDBM25781 2NSD-results_25781.mol2 4.6603>100000
BDBM25789 2NSD-results_25789.mol2 6.260631500
BDBM25790 2NSD-results_25790.mol2 5.97417740
BDBM25791 2NSD-results_25791.mol2 6.591814110
BDBM25792 2NSD-results_25792.mol2 6.94965160
BDBM25793 2NSD-results_25793.mol2 7.11907390
BDBM25798 2NSD-results_25798.mol2 7.10321890
BDBM25799 2NSD-results_25799.mol2 6.89492040
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4PI from the 2NSD 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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