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Computationally docked structures of congeneric ligands similar to BDBM18795. This Compound is an exact match to PDB HET ID D16 in crystal structure 1HVY, and this crystal structure was used to guide the docking calculations.
Protein 1HVY
Reference D16, BDBM18795
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM50012524 1HVY-results_50012524.mol2 5.9401 24547
BDBM50040860 1HVY-results_50040860.mol2 6.6480 1
BDBM50415832 1HVY-results_50415832.mol2 7.3522 437
BDBM50415833 1HVY-results_50415833.mol2 8.8069 575
BDBM50415834 1HVY-results_50415834.mol2 8.5359 1862
BDBM50415835 1HVY-results_50415835.mol2 7.4490 1660
BDBM50415836 1HVY-results_50415836.mol2 8.0886 550
BDBM50415837 1HVY-results_50415837.mol2 10.0752 1202
BDBM50415838 1HVY-results_50415838.mol2 8.6300 3388
BDBM50415839 1HVY-results_50415839.mol2 7.0177 3090
BDBM50415842 1HVY-results_50415842.mol2 7.1893 417
BDBM50415846 1HVY-results_50415846.mol2 9.6428 1738
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D16 from the 1HVY 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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