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Computationally docked structures of congeneric ligands similar to BDBM7764. This Compound is an exact match to PDB HET ID LS4 in crystal structure 1KE8, and this crystal structure was used to guide the docking calculations.
Protein 1KE8
Reference LS4, BDBM7764
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7682 1KE8-results_7682.mol2 8.2657 690
BDBM7683 1KE8-results_7683.mol2 7.3544 360
BDBM7702 1KE8-results_7702.mol2 8.5280 54
BDBM7712 1KE8-results_7712.mol2 7.8380 310
BDBM7716 1KE8-results_7716.mol2 4.9116 28
BDBM7719 1KE8-results_7719.mol2 9.0335 2
BDBM7732 1KE8-results_7732.mol2 7.6811 61
BDBM7762 1KE8-results_7762.mol2 7.7206 560
BDBM7763 1KE8-results_7763.mol2 9.2365 1000
BDBM7764 1KE8-results_7764.mol2 7.2015 1000
BDBM7765 1KE8-results_7765.mol2 7.1924 210
BDBM91781 1KE8-results_91781.mol2 8.3938 840
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS4 from the 1KE8 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.