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Congeneric ligands similar to 006
Computationally docked structures of congeneric ligands similar to
BDBM50209559
. This Compound is an exact match to PDB HET ID
006
in crystal structure
3QS1
, and this crystal structure was used to guide the docking calculations.
Protein
3QS1
Reference
006
,
BDBM50209559
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8001
3QS1-results_8001.mol2
8.9830
27
BDBM8030
3QS1-results_8030.mol2
7.2180
1300
BDBM8085
3QS1-results_8085.mol2
4.1567
200
BDBM8089
3QS1-results_8089.mol2
7.8958
180
BDBM8091
3QS1-results_8091.mol2
8.2297
63
BDBM8098
3QS1-results_8098.mol2
9.3131
24
BDBM8112
3QS1-results_8112.mol2
6.5909
54
BDBM50173739
3QS1-results_50173739.mol2
6.8961
2000
BDBM50173742
3QS1-results_50173742.mol2
6.5648
1090
BDBM50209559
3QS1-results_50209559.mol2
12.5997
280
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 006 from the 3QS1 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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