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Congeneric ligands similar to CIO
Computationally docked structures of congeneric ligands similar to
BDBM14773
. This Compound is an exact match to PDB HET ID
CIO
in crystal structure
1XLX
, and this crystal structure was used to guide the docking calculations.
Protein
1XLX
Reference
CIO
,
BDBM14773
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14361
1XLX-results_14361.mol2
7.1358
570
BDBM14771
1XLX-results_14771.mol2
6.9069
960
BDBM14773
1XLX-results_14773.mol2
9.5194
25
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CIO from the 1XLX 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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