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Congeneric ligands similar to STU
Computationally docked structures of congeneric ligands similar to
BDBM2579
. This Compound is an exact match to PDB HET ID
STU
in crystal structure
4ERW
, and this crystal structure was used to guide the docking calculations.
Protein
4ERW
Reference
STU
,
BDBM2579
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM2579
4ERW-results_2579.mol2
8.0878
2;6;0.72;0.73;50000;79;56;122;0.60;62
BDBM17054
4ERW-results_17054.mol2
9.3945
30
BDBM17140
4ERW-results_17140.mol2
7.2997
6
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STU from the 4ERW 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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