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Congeneric ligands similar to 998
Computationally docked structures of congeneric ligands similar to
BDBM13166
. This Compound is an exact match to PDB HET ID
998
in crystal structure
1TFQ
, and this crystal structure was used to guide the docking calculations.
Protein
1TFQ
Reference
998
,
BDBM13166
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13166
1TFQ-results_13166.mol2
7.8649
12
BDBM13167
1TFQ-results_13167.mol2
5.0865
706
BDBM13175
1TFQ-results_13175.mol2
8.4892
16
BDBM13177
1TFQ-results_13177.mol2
7.1527
>1000
BDBM13179
1TFQ-results_13179.mol2
7.3348
>1000
BDBM13180
1TFQ-results_13180.mol2
8.0654
>1000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 998 from the 1TFQ 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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