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Congeneric ligands similar to CK4
Computationally docked structures of congeneric ligands similar to
BDBM8049
. This Compound is an exact match to PDB HET ID
CK4
in crystal structure
2C5V
, and this crystal structure was used to guide the docking calculations.
Protein
2C5V
Reference
CK4
,
BDBM8049
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8043
2C5V-results_8043.mol2
7.2541
151
BDBM8046
2C5V-results_8046.mol2
7.4176
121
BDBM8049
2C5V-results_8049.mol2
7.9357
290
BDBM8066
2C5V-results_8066.mol2
7.6591
220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK4 from the 2C5V 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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