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Congeneric ligands similar to CT1
Computationally docked structures of congeneric ligands similar to
BDBM50148298
. This Compound is an exact match to PDB HET ID
CT1
in crystal structure
2AUX
, and this crystal structure was used to guide the docking calculations.
Protein
2AUX
Reference
CT1
,
BDBM50148298
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50148292
2AUX-results_50148292.mol2
3.7114
0.35
BDBM50148296
2AUX-results_50148296.mol2
1.9235
2
BDBM50148298
2AUX-results_50148298.mol2
3.2746
0.50
BDBM50148310
2AUX-results_50148310.mol2
2.7401
0.13
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CT1 from the 2AUX 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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