BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM50221589. This Compound is an exact match to PDB HET ID HK4 in crystal structure 4FST, and this crystal structure was used to guide the docking calculations.
Protein 4FST
Reference HK4, BDBM50221589
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM91895 4FST-results_91895.mol2 7.4557 10000
BDBM50214577 4FST-results_50214577.mol2 7.8780 22
BDBM50221568 4FST-results_50221568.mol2 8.3674 25
BDBM50221575 4FST-results_50221575.mol2 6.4479 2
BDBM50221583 4FST-results_50221583.mol2 9.2491 19
BDBM50221586 4FST-results_50221586.mol2 9.8874 47
BDBM50221589 4FST-results_50221589.mol2 10.6106 55
BDBM50221593 4FST-results_50221593.mol2 7.1146 7
BDBM50221600 4FST-results_50221600.mol2 7.7762 >10000
BDBM50221603 4FST-results_50221603.mol2 4.9256 1743
BDBM50221607 4FST-results_50221607.mol2 6.9007 24;25
BDBM50221608 4FST-results_50221608.mol2 9.0035 779
BDBM50221611 4FST-results_50221611.mol2 9.1542 >10000
BDBM50221612 4FST-results_50221612.mol2 6.0502 5140
BDBM50221615 4FST-results_50221615.mol2 8.7440 >10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of HK4 from the 4FST 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.
Zoom = SHIFT + LEFT MOUSE BUTTON