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 4.03100.30
BDBM7171 2VTI-results_7171.mol2 5.051010
BDBM7173 2VTI-results_7173.mol2 5.56302
BDBM7175 2VTI-results_7175.mol2 6.3100150
BDBM7177 2VTI-results_7177.mol2 4.22761
BDBM7179 2VTI-results_7179.mol2 2.297678
BDBM7212 2VTI-results_7212.mol2 2.263718
BDBM7232 2VTI-results_7232.mol2 4.7034160
BDBM24634 2VTI-results_24634.mol2 5.26523000
BDBM24635 2VTI-results_24635.mol2 5.5604660
BDBM24636 2VTI-results_24636.mol2 3.876697000
*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.
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