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Congeneric ligands similar to CK7
Computationally docked structures of congeneric ligands similar to
BDBM8061
. This Compound is an exact match to PDB HET ID
CK7
in crystal structure
1PXO
, and this crystal structure was used to guide the docking calculations.
Protein
1PXO
Reference
CK7
,
BDBM8061
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8061
1PXO-results_8061.mol2
2.4804
10
BDBM8069
1PXO-results_8069.mol2
3.4887
190
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CK7 from the 1PXO 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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