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Computationally docked structures of congeneric ligands similar to BDBM7765. This Compound is an exact match to PDB HET ID LS5 in crystal structure 1KE9, and this crystal structure was used to guide the docking calculations.
Protein 1KE9
Reference LS5, BDBM7765
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7682 1KE9-results_7682.mol2 8.0854 690
BDBM7683 1KE9-results_7683.mol2 5.9190 360
BDBM7685 1KE9-results_7685.mol2 6.3766 22
BDBM7702 1KE9-results_7702.mol2 7.0541 54
BDBM7712 1KE9-results_7712.mol2 7.5396 310
BDBM7716 1KE9-results_7716.mol2 7.8398 28
BDBM7732 1KE9-results_7732.mol2 7.3469 61
BDBM7762 1KE9-results_7762.mol2 8.0056 560
BDBM7763 1KE9-results_7763.mol2 9.3930 1000
BDBM7764 1KE9-results_7764.mol2 7.4407 1000
BDBM7765 1KE9-results_7765.mol2 7.7298 210
BDBM91781 1KE9-results_91781.mol2 8.6258 840
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS5 from the 1KE9 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.