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Congeneric ligands similar to TLM
Computationally docked structures of congeneric ligands similar to
BDBM50180132
. This Compound is an exact match to PDB HET ID
TLM
in crystal structure
2VB8
, and this crystal structure was used to guide the docking calculations.
Protein
2VB8
Reference
TLM
,
BDBM50180132
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50138281
2VB8-results_50138281.mol2
6.8383
20000
BDBM50180103
2VB8-results_50180103.mol2
6.9701
>1000000
BDBM50180104
2VB8-results_50180104.mol2
6.8681
>1000000
BDBM50180110
2VB8-results_50180110.mol2
7.4983
>1000000
BDBM50180116
2VB8-results_50180116.mol2
6.1928
>1000000
BDBM50180118
2VB8-results_50180118.mol2
7.3714
>1000000
BDBM50180121
2VB8-results_50180121.mol2
8.7164
>1000000
BDBM50180122
2VB8-results_50180122.mol2
8.7286
>1000000
BDBM50180123
2VB8-results_50180123.mol2
7.0264
>1000000
BDBM50180127
2VB8-results_50180127.mol2
3.8749
>100000
BDBM50180129
2VB8-results_50180129.mol2
8.1209
>1000000
BDBM50180130
2VB8-results_50180130.mol2
7.9551
>100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TLM from the 2VB8 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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