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Congeneric ligands similar to LZ3
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
Display
Compound
Structure File
Surflex 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
.
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