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Congeneric ligands similar to ZEC
Computationally docked structures of congeneric ligands similar to
BDBM10874
. This Compound is an exact match to PDB HET ID
ZEC
in crystal structure
1ZFQ
, and this crystal structure was used to guide the docking calculations.
Protein
1ZFQ
Reference
ZEC
,
BDBM10874
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10874
1ZFQ-results_10874.mol2
2.7868
30;125;8;0.13
BDBM10882
1ZFQ-results_10882.mol2
4.2169
8
0.71;1
BDBM50079035
1ZFQ-results_50079035.mol2
3.5967
80;9;111000000;0.11
BDBM50160671
1ZFQ-results_50160671.mol2
3.5045
30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ZEC from the 1ZFQ 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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