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Congeneric ligands similar to CK8
Computationally docked structures of congeneric ligands similar to
BDBM8066
. This Compound is an exact match to PDB HET ID
CK8
in crystal structure
2C5N
, and this crystal structure was used to guide the docking calculations.
Protein
2C5N
Reference
CK8
,
BDBM8066
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8043
2C5N-results_8043.mol2
5.4545
151
BDBM8046
2C5N-results_8046.mol2
5.3355
121
BDBM8066
2C5N-results_8066.mol2
6.5742
220
BDBM8068
2C5N-results_8068.mol2
6.9398
45
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK8 from the 2C5N 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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