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Congeneric ligands similar to LZ4
Computationally docked structures of congeneric ligands similar to
BDBM24631
. This Compound is an exact match to PDB HET ID
LZ4
in crystal structure
2VTJ
, and this crystal structure was used to guide the docking calculations.
Protein
2VTJ
Reference
LZ4
,
BDBM24631
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24630
2VTJ-results_24630.mol2
4.0275
7000
BDBM24631
2VTJ-results_24631.mol2
6.5733
1900
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ4 from the 2VTJ 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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