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Congeneric ligands similar to CGS
Computationally docked structures of congeneric ligands similar to
BDBM8465
. This Compound is an exact match to PDB HET ID
CGS
in crystal structure
3AYK
, and this crystal structure was used to guide the docking calculations.
Protein
3AYK
Reference
CGS
,
BDBM8465
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM8465
3AYK-results_8465.mol2
4.6833
42;50;56;96;15;34;18;27;55
BDBM11331
3AYK-results_11331.mol2
5.5681
60
BDBM11349
3AYK-results_11349.mol2
5.7717
44
BDBM11355
3AYK-results_11355.mol2
5.4862
28
BDBM11358
3AYK-results_11358.mol2
4.7067
39
BDBM11361
3AYK-results_11361.mol2
5.5238
25
BDBM11364
3AYK-results_11364.mol2
5.6772
52
BDBM50066658
3AYK-results_50066658.mol2
5.2956
56
BDBM50088095
3AYK-results_50088095.mol2
5.3388
28
BDBM50131530
3AYK-results_50131530.mol2
6.5882
1156;1148
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of CGS from the 3AYK 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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