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Congeneric ligands similar to ROF
Computationally docked structures of congeneric ligands similar to
BDBM14774
. This Compound is an exact match to PDB HET ID
ROF
in crystal structure
1XMU
, and this crystal structure was used to guide the docking calculations.
Protein
1XMU
Reference
ROF
,
BDBM14774
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14774
1XMU-results_14774.mol2
6.9481
0.84
BDBM14775
1XMU-results_14775.mol2
5.4062
0.04
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ROF from the 1XMU 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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