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Computationally docked structures of congeneric ligands similar to BDBM21338. This Compound is an exact match to PDB HET ID NUP in crystal structure 3N3M, and this crystal structure was used to guide the docking calculations.
Protein 3N3M
Reference NUP, BDBM21338
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM21335 3N3M-results_21335.mol2 12.9812 26000
BDBM21337 3N3M-results_21337.mol2 14.8964 2000
BDBM21338 3N3M-results_21338.mol2 13.7815 2100
BDBM21339 3N3M-results_21339.mol2 12.4368 34100
BDBM21340 3N3M-results_21340.mol2 13.5390 1100;1000
BDBM50310540 3N3M-results_50310540.mol2 9.6335 >10000000
BDBM50398697 3N3M-results_50398697.mol2 9.3590 >1000000
BDBM50398698 3N3M-results_50398698.mol2 9.7953 22100
BDBM50398699 3N3M-results_50398699.mol2 13.2742 210000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NUP from the 3N3M 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.