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Congeneric ligands similar to LZB
Computationally docked structures of congeneric ligands similar to
BDBM24632
. This Compound is an exact match to PDB HET ID
LZB
in crystal structure
2VTR
, and this crystal structure was used to guide the docking calculations.
Protein
2VTR
Reference
LZB
,
BDBM24632
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11430
2VTR-results_11430.mol2
7.1349
7
BDBM11442
2VTR-results_11442.mol2
4.2846
2000
BDBM11443
2VTR-results_11443.mol2
4.8295
230
BDBM24632
2VTR-results_24632.mol2
5.4839
1500
BDBM24633
2VTR-results_24633.mol2
7.9058
30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZB from the 2VTR 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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