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Congeneric ligands similar to 997
Computationally docked structures of congeneric ligands similar to
BDBM13174
. This Compound is an exact match to PDB HET ID
997
in crystal structure
1TFT
, and this crystal structure was used to guide the docking calculations.
Protein
1TFT
Reference
997
,
BDBM13174
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13166
1TFT-results_13166.mol2
8.6246
12
BDBM13167
1TFT-results_13167.mol2
7.3020
706
BDBM13174
1TFT-results_13174.mol2
10.3963
5
BDBM13176
1TFT-results_13176.mol2
9.6505
6
BDBM13177
1TFT-results_13177.mol2
8.2591
>1000
BDBM13178
1TFT-results_13178.mol2
9.1985
>1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 997 from the 1TFT 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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