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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
2AAY
, and this crystal structure was used to guide the docking calculations.
Protein
2AAY
Reference
SKM
,
BDBM50281998
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50280242
2AAY-results_50280242.mol2
10.6904
7000;8000
BDBM50281342
2AAY-results_50281342.mol2
16.4545
>90000000
BDBM50281343
2AAY-results_50281343.mol2
14.3331
1500
BDBM50281345
2AAY-results_50281345.mol2
15.9572
>90000000
BDBM50281346
2AAY-results_50281346.mol2
15.4043
>10000000
BDBM50281987
2AAY-results_50281987.mol2
4.8417
15000000
BDBM50281988
2AAY-results_50281988.mol2
10.4872
7000
BDBM50281989
2AAY-results_50281989.mol2
11.3203
>90000000
BDBM50281991
2AAY-results_50281991.mol2
4.0903
>90000000
BDBM50281993
2AAY-results_50281993.mol2
14.4030
1500
100000
BDBM50281994
2AAY-results_50281994.mol2
16.3394
>90000000
BDBM50281995
2AAY-results_50281995.mol2
5.4242
7500000
BDBM50281998
2AAY-results_50281998.mol2
11.6693
>90000000
BDBM50283578
2AAY-results_50283578.mol2
13.2250
1500
100000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKM from the 2AAY 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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