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Congeneric ligands similar to ZAT
Computationally docked structures of congeneric ligands similar to
BDBM34063
. This Compound is an exact match to PDB HET ID
ZAT
in crystal structure
2W0J
, and this crystal structure was used to guide the docking calculations.
Protein
2W0J
Reference
ZAT
,
BDBM34063
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM34063
2W0J-results_34063.mol2
9.6798
240;200
BDBM34065
2W0J-results_34065.mol2
8.4504
>20000
BDBM34066
2W0J-results_34066.mol2
8.1700
>20000
BDBM34067
2W0J-results_34067.mol2
8.5534
>20000
BDBM34069
2W0J-results_34069.mol2
6.1907
>20000
BDBM34070
2W0J-results_34070.mol2
3.7721
>20000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZAT from the 2W0J 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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