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 2.192023000;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 6.075616000;27000;2100;2900
BDBM68260 2IWU-results_68260.mol2 4.24582400;500;850
BDBM68261 2IWU-results_68261.mol2 3.26943500;590;1000
BDBM68262 2IWU-results_68262.mol2 2.267113000;4180;3800
BDBM68263 2IWU-results_68263.mol2 1.4645760;160;100
BDBM68266 2IWU-results_68266.mol2 1.8766240;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.
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