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Congeneric ligands similar to ROL
Computationally docked structures of congeneric ligands similar to
BDBM14361
. This Compound is an exact match to PDB HET ID
ROL
in crystal structure
1XN0
, and this crystal structure was used to guide the docking calculations.
Protein
1XN0
Reference
ROL
,
BDBM14361
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14361
1XN0-results_14361.mol2
6.2333
570
BDBM14771
1XN0-results_14771.mol2
6.2616
960
BDBM14772
1XN0-results_14772.mol2
5.5925
420
BDBM14773
1XN0-results_14773.mol2
7.0771
25
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ROL from the 1XN0 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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