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Computationally docked structures of congeneric ligands similar to BDBM7769. This Compound is an exact match to PDB HET ID LS2 in crystal structure 1KE6, and this crystal structure was used to guide the docking calculations.
Protein 1KE6
Reference LS2, BDBM7769
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7743 1KE6-results_7743.mol2 7.3761 7
BDBM7744 1KE6-results_7744.mol2 2.8017 3
BDBM7745 1KE6-results_7745.mol2 7.6801 2
BDBM7747 1KE6-results_7747.mol2 6.6248 6
BDBM7748 1KE6-results_7748.mol2 7.1449 5
BDBM7754 1KE6-results_7754.mol2 6.7327 4
BDBM7760 1KE6-results_7760.mol2 8.0977 3
BDBM7761 1KE6-results_7761.mol2 7.8358 75
BDBM7766 1KE6-results_7766.mol2 6.6356 6
BDBM7767 1KE6-results_7767.mol2 7.8780 8
BDBM7768 1KE6-results_7768.mol2 8.3603 26
BDBM7769 1KE6-results_7769.mol2 8.1035 6
BDBM7770 1KE6-results_7770.mol2 9.5427 13
BDBM7771 1KE6-results_7771.mol2 6.6484 50
BDBM7772 1KE6-results_7772.mol2 6.8947 36
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LS2 from the 1KE6 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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