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Congeneric ligands similar to PRM
Computationally docked structures of congeneric ligands similar to
BDBM50149215
. This Compound is an exact match to PDB HET ID
PRM
in crystal structure
1N5R
, and this crystal structure was used to guide the docking calculations.
Protein
1N5R
Reference
PRM
,
BDBM50149215
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31904
1N5R-results_31904.mol2
3.8676
2230
1100
1100
BDBM50149201
1N5R-results_50149201.mol2
4.5703
0.00
BDBM50292570
1N5R-results_50292570.mol2
4.9670
79000;160000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PRM from the 1N5R 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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