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Computationally docked structures of congeneric ligands similar to BDBM24636. This Compound is an exact match to PDB HET ID LZ5 in crystal structure 2VTL, and this crystal structure was used to guide the docking calculations.
Protein 2VTL
Reference LZ5, BDBM24636
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM24634 2VTL-results_24634.mol2 0.2277 3000
BDBM24635 2VTL-results_24635.mol2 2.3106 660
BDBM24636 2VTL-results_24636.mol2 4.5091 97000
BDBM24638 2VTL-results_24638.mol2 2.9831 85000
BDBM24639 2VTL-results_24639.mol2 3.0143 850
BDBM24640 2VTL-results_24640.mol2 3.8352 730
BDBM24641 2VTL-results_24641.mol2 4.3952 1600
BDBM24642 2VTL-results_24642.mol2 4.8220 90
BDBM24643 2VTL-results_24643.mol2 4.6232 140
BDBM24644 2VTL-results_24644.mol2 4.8867 3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ5 from the 2VTL 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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