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Congeneric ligands similar to TZ5
Computationally docked structures of congeneric ligands similar to
BDBM50149201
. This Compound is an exact match to PDB HET ID
TZ5
in crystal structure
1Q83
, and this crystal structure was used to guide the docking calculations.
Protein
1Q83
Reference
TZ5
,
BDBM50149201
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM31904
1Q83-results_31904.mol2
7.5936
2230
1100
1100
BDBM50052409
1Q83-results_50052409.mol2
6.9715
1210
BDBM50149201
1Q83-results_50149201.mol2
15.2245
0.00
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of TZ5 from the 1Q83 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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