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Congeneric ligands similar to SKA
Computationally docked structures of congeneric ligands similar to
BDBM13014
. This Compound is an exact match to PDB HET ID
SKA
in crystal structure
1YZ3
, and this crystal structure was used to guide the docking calculations.
Protein
1YZ3
Reference
SKA
,
BDBM13014
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13014
1YZ3-results_13014.mol2
6.4914
3;10;10000
BDBM50028901
1YZ3-results_50028901.mol2
8.4834
2000
BDBM50028906
1YZ3-results_50028906.mol2
2.4010
10000
BDBM50028908
1YZ3-results_50028908.mol2
1.5564
100
BDBM50028909
1YZ3-results_50028909.mol2
10.5797
2000
BDBM50028910
1YZ3-results_50028910.mol2
1.6850
1000
BDBM50028911
1YZ3-results_50028911.mol2
1.4320
2000
BDBM50028912
1YZ3-results_50028912.mol2
4.0726
7000
BDBM50028913
1YZ3-results_50028913.mol2
9.6811
5000
BDBM50029099
1YZ3-results_50029099.mol2
5.1049
300
BDBM50029101
1YZ3-results_50029101.mol2
2.8251
200
BDBM50029102
1YZ3-results_50029102.mol2
5.5357
200
BDBM50029107
1YZ3-results_50029107.mol2
5.8495
30
200
BDBM50029108
1YZ3-results_50029108.mol2
3.1599
20
100
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKA from the 1YZ3 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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