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Congeneric ligands similar to LZ8
Computationally docked structures of congeneric ligands similar to
BDBM24643
. This Compound is an exact match to PDB HET ID
LZ8
in crystal structure
2VTO
, and this crystal structure was used to guide the docking calculations.
Protein
2VTO
Reference
LZ8
,
BDBM24643
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24638
2VTO-results_24638.mol2
4.4978
85000
BDBM24639
2VTO-results_24639.mol2
5.1921
850
BDBM24640
2VTO-results_24640.mol2
4.7484
730
BDBM24641
2VTO-results_24641.mol2
6.1505
1600
BDBM24642
2VTO-results_24642.mol2
6.7702
90
BDBM24643
2VTO-results_24643.mol2
6.4322
140
BDBM24644
2VTO-results_24644.mol2
6.6702
3
BDBM24645
2VTO-results_24645.mol2
7.4074
25
BDBM24646
2VTO-results_24646.mol2
7.5712
12
BDBM24647
2VTO-results_24647.mol2
7.5522
19
BDBM24648
2VTO-results_24648.mol2
7.5884
38
BDBM24649
2VTO-results_24649.mol2
8.0279
140
BDBM24650
2VTO-results_24650.mol2
8.4313
44
BDBM24651
2VTO-results_24651.mol2
8.0654
750
BDBM24654
2VTO-results_24654.mol2
8.1805
47
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of LZ8 from the 2VTO 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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