BindingDB logo
myBDB logout
Computationally docked structures of congeneric ligands similar to BDBM14776. This Compound is an exact match to PDB HET ID VDN in crystal structure 1UHO, and this crystal structure was used to guide the docking calculations.
Protein 1UHO
Reference VDN, BDBM14776
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14776 1UHO-results_14776.mol2 8.8127 1;0.20;0.70;0.71
BDBM50111897 1UHO-results_50111897.mol2 6.4135 5
BDBM50111902 1UHO-results_50111902.mol2 8.6165 0.60;2
BDBM50169625 1UHO-results_50169625.mol2 6.3409 10
BDBM50169639 1UHO-results_50169639.mol2 6.5174 8
BDBM50169647 1UHO-results_50169647.mol2 8.4803 7
BDBM50287550 1UHO-results_50287550.mol2 9.6504 19;2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of VDN from the 1UHO 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.