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Congeneric ligands similar to TMP
Computationally docked structures of congeneric ligands similar to
BDBM50332929
. This Compound is an exact match to PDB HET ID
TMP
in crystal structure
1N5L
, and this crystal structure was used to guide the docking calculations.
Protein
1N5L
Reference
TMP
,
BDBM50332929
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50131912
1N5L-results_50131912.mol2
8.2506
15000
BDBM50131914
1N5L-results_50131914.mol2
8.5734
10500
BDBM50132286
1N5L-results_50132286.mol2
7.5597
110000
BDBM50332929
1N5L-results_50332929.mol2
7.8002
4500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TMP from the 1N5L 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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