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Congeneric ligands similar to SKM
Computationally docked structures of congeneric ligands similar to
BDBM50281998
. This Compound is an exact match to PDB HET ID
SKM
in crystal structure
2AA9
, and this crystal structure was used to guide the docking calculations.
Protein
2AA9
Reference
SKM
,
BDBM50281998
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50280242
2AA9-results_50280242.mol2
11.8661
7000;8000
BDBM50281342
2AA9-results_50281342.mol2
16.6783
>90000000
BDBM50281343
2AA9-results_50281343.mol2
16.9281
1500
BDBM50281345
2AA9-results_50281345.mol2
16.1827
>90000000
BDBM50281346
2AA9-results_50281346.mol2
15.0746
>10000000
BDBM50281987
2AA9-results_50281987.mol2
11.2838
15000000
BDBM50281988
2AA9-results_50281988.mol2
11.8077
7000
BDBM50281989
2AA9-results_50281989.mol2
12.3507
>90000000
BDBM50281991
2AA9-results_50281991.mol2
10.3830
>90000000
BDBM50281993
2AA9-results_50281993.mol2
16.9874
1500
100000
BDBM50281994
2AA9-results_50281994.mol2
16.6869
>90000000
BDBM50281995
2AA9-results_50281995.mol2
8.3186
7500000
BDBM50281998
2AA9-results_50281998.mol2
11.0175
>90000000
BDBM50283578
2AA9-results_50283578.mol2
16.1629
1500
100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKM from the 2AA9 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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