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Congeneric ligands similar to PT1
Computationally docked structures of congeneric ligands similar to
BDBM6645
. This Compound is an exact match to PDB HET ID
PT1
in crystal structure
1BR6
, and this crystal structure was used to guide the docking calculations.
Protein
1BR6
Reference
PT1
,
BDBM6645
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM6645
1BR6-results_6645.mol2
10.4142
600000
BDBM50108006
1BR6-results_50108006.mol2
6.7304
700000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PT1 from the 1BR6 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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