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Congeneric ligands similar to SU0
Computationally docked structures of congeneric ligands similar to
BDBM50263373
. This Compound is an exact match to PDB HET ID
SU0
in crystal structure
3ML2
, and this crystal structure was used to guide the docking calculations.
Protein
3ML2
Reference
SU0
,
BDBM50263373
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16664
3ML2-results_16664.mol2
4.1598
13
BDBM50263373
3ML2-results_50263373.mol2
5.3120
9
BDBM50263418
3ML2-results_50263418.mol2
1.4766
79
BDBM50263419
3ML2-results_50263419.mol2
4.7279
12
BDBM50263939
3ML2-results_50263939.mol2
4.9339
16
BDBM50264007
3ML2-results_50264007.mol2
4.8225
36
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SU0 from the 3ML2 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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