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Computationally docked structures of congeneric ligands similar to BDBM5515. This Compound is an exact match to PDB HET ID UN4 in crystal structure 1H0V, and this crystal structure was used to guide the docking calculations.
Protein 1H0V
Reference UN4, BDBM5515
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM5461 1H0V-results_5461.mol2 7.0697 67000
BDBM5462 1H0V-results_5462.mol2 7.6992 48000
BDBM5463 1H0V-results_5463.mol2 7.8726 49000
BDBM5464 1H0V-results_5464.mol2 8.0782 >100000
BDBM5467 1H0V-results_5467.mol2 7.9663 42000
BDBM5468 1H0V-results_5468.mol2 8.4585 15000
BDBM5469 1H0V-results_5469.mol2 8.4110 26000
BDBM5473 1H0V-results_5473.mol2 8.2017 47000
BDBM5483 1H0V-results_5483.mol2 8.6649 21000
BDBM5485 1H0V-results_5485.mol2 8.8572 1200017000
BDBM5490 1H0V-results_5490.mol2 9.0976 44000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of UN4 from the 1H0V 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.