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Computationally docked structures of congeneric ligands similar to BDBM68261. This Compound is an exact match to PDB HET ID NP5 in crystal structure 2IWU, and this crystal structure was used to guide the docking calculations.
Protein 2IWU
Reference NP5, BDBM68261
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM68248 2IWU-results_68248.mol2 4.6533 <1000;1300;120;100
BDBM68252 2IWU-results_68252.mol2 2.1920 23000;34000;1290;3230
BDBM68253 2IWU-results_68253.mol2 2.8813 >100000;38200;24000
BDBM68257 2IWU-results_68257.mol2 0.1895 >10000;3400;5400
BDBM68258 2IWU-results_68258.mol2 6.0756 16000;27000;2100;2900
BDBM68260 2IWU-results_68260.mol2 4.2458 2400;500;850
BDBM68261 2IWU-results_68261.mol2 3.2694 3500;590;1000
BDBM68262 2IWU-results_68262.mol2 2.2671 13000;4180;3800
BDBM68263 2IWU-results_68263.mol2 1.4645 760;160;100
BDBM68266 2IWU-results_68266.mol2 1.8766 240;870
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NP5 from the 2IWU 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.