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Congeneric ligands similar to LZ7
Computationally docked structures of congeneric ligands similar to
BDBM24639
. This Compound is an exact match to PDB HET ID
LZ7
in crystal structure
2VTN
, and this crystal structure was used to guide the docking calculations.
Protein
2VTN
Reference
LZ7
,
BDBM24639
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24636
2VTN-results_24636.mol2
5.1762
97000
BDBM24638
2VTN-results_24638.mol2
5.1673
85000
BDBM24639
2VTN-results_24639.mol2
5.9479
850
BDBM24640
2VTN-results_24640.mol2
5.8063
730
BDBM24641
2VTN-results_24641.mol2
6.6491
1600
BDBM24642
2VTN-results_24642.mol2
6.0769
90
BDBM24643
2VTN-results_24643.mol2
5.8652
140
BDBM24644
2VTN-results_24644.mol2
5.8782
3
BDBM24645
2VTN-results_24645.mol2
6.0518
25
BDBM24646
2VTN-results_24646.mol2
6.3223
12
BDBM24647
2VTN-results_24647.mol2
6.2045
19
BDBM24648
2VTN-results_24648.mol2
6.0061
38
BDBM24649
2VTN-results_24649.mol2
7.4076
140
BDBM24650
2VTN-results_24650.mol2
6.8889
44
BDBM24651
2VTN-results_24651.mol2
7.3703
750
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ7 from the 2VTN 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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