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Congeneric ligands similar to LZA
Computationally docked structures of congeneric ligands similar to
BDBM24649
. This Compound is an exact match to PDB HET ID
LZA
in crystal structure
2VTQ
, and this crystal structure was used to guide the docking calculations.
Protein
2VTQ
Reference
LZA
,
BDBM24649
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24639
2VTQ-results_24639.mol2
4.8659
850
BDBM24641
2VTQ-results_24641.mol2
3.0754
1600
BDBM24642
2VTQ-results_24642.mol2
6.5705
90
BDBM24643
2VTQ-results_24643.mol2
6.6450
140
BDBM24644
2VTQ-results_24644.mol2
6.6936
3
BDBM24645
2VTQ-results_24645.mol2
6.8727
25
BDBM24646
2VTQ-results_24646.mol2
7.5736
12
BDBM24647
2VTQ-results_24647.mol2
7.7267
19
BDBM24648
2VTQ-results_24648.mol2
7.9409
38
BDBM24649
2VTQ-results_24649.mol2
8.9015
140
BDBM24650
2VTQ-results_24650.mol2
7.7767
44
BDBM24651
2VTQ-results_24651.mol2
8.9358
750
BDBM24652
2VTQ-results_24652.mol2
9.1783
35
BDBM24653
2VTQ-results_24653.mol2
8.6881
110
BDBM24654
2VTQ-results_24654.mol2
8.3498
47
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZA from the 2VTQ 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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