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Congeneric ligands similar to 43A
Computationally docked structures of congeneric ligands similar to
BDBM14649
. This Compound is an exact match to PDB HET ID
43A
in crystal structure
2AYP
, and this crystal structure was used to guide the docking calculations.
Protein
2AYP
Reference
43A
,
BDBM14649
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14649
2AYP-results_14649.mol2
10.3898
32
7
BDBM14650
2AYP-results_14650.mol2
10.0034
92
BDBM14652
2AYP-results_14652.mol2
9.6151
>50000
BDBM14654
2AYP-results_14654.mol2
9.5236
29
BDBM14660
2AYP-results_14660.mol2
10.9964
120
BDBM14661
2AYP-results_14661.mol2
10.8374
3465
BDBM14662
2AYP-results_14662.mol2
11.2934
>10000
BDBM14665
2AYP-results_14665.mol2
9.6461
18
BDBM14666
2AYP-results_14666.mol2
12.3963
75
BDBM14667
2AYP-results_14667.mol2
10.9362
1280
BDBM14668
2AYP-results_14668.mol2
11.4478
47
BDBM14669
2AYP-results_14669.mol2
8.2230
25
BDBM50325283
2AYP-results_50325283.mol2
10.0182
21
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 43A from the 2AYP 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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