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Computationally docked structures of congeneric ligands similar to BDBM24635. This Compound is an exact match to PDB HET ID LZ3 in crystal structure 2VTI, and this crystal structure was used to guide the docking calculations.
Protein 2VTI
Reference LZ3, BDBM24635
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM7167 2VTI-results_7167.mol2 4.0310 0.30
BDBM7171 2VTI-results_7171.mol2 5.0510 10
BDBM7173 2VTI-results_7173.mol2 5.5630 2
BDBM7175 2VTI-results_7175.mol2 6.3100 150
BDBM7177 2VTI-results_7177.mol2 4.2276 1
BDBM7179 2VTI-results_7179.mol2 2.2976 78
BDBM7212 2VTI-results_7212.mol2 2.2637 18
BDBM7232 2VTI-results_7232.mol2 4.7034 160
BDBM24634 2VTI-results_24634.mol2 5.2652 3000
BDBM24635 2VTI-results_24635.mol2 5.5604 660
BDBM24636 2VTI-results_24636.mol2 3.8766 97000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ3 from the 2VTI 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.