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Computationally docked structures of congeneric ligands similar to BDBM68260. This Compound is an exact match to PDB HET ID NP4 in crystal structure 2IWS, and this crystal structure was used to guide the docking calculations.
Protein 2IWS
Reference NP4, BDBM68260
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM68248 2IWS-results_68248.mol2 4.6751 <1000;1300;120;100
BDBM68250 2IWS-results_68250.mol2 1.8174 1000;1500;160;310
BDBM68253 2IWS-results_68253.mol2 3.4845 >100000;38200;24000
BDBM68256 2IWS-results_68256.mol2 0.6313 <1000;1000
BDBM68257 2IWS-results_68257.mol2 1.8155 >10000;3400;5400
BDBM68258 2IWS-results_68258.mol2 4.8986 16000;27000;2100;2900
BDBM68259 2IWS-results_68259.mol2 0.2516 10000;1900
BDBM68260 2IWS-results_68260.mol2 4.9500 2400;500;850
BDBM68261 2IWS-results_68261.mol2 3.7361 3500;590;1000
BDBM68262 2IWS-results_68262.mol2 2.6498 13000;4180;3800
BDBM68263 2IWS-results_68263.mol2 1.0596 760;160;100
BDBM68266 2IWS-results_68266.mol2 0.0038 240;870
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NP4 from the 2IWS 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.