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Congeneric ligands similar to ETS
Computationally docked structures of congeneric ligands similar to
BDBM10884
. This Compound is an exact match to PDB HET ID
ETS
in crystal structure
1CIL
, and this crystal structure was used to guide the docking calculations.
Protein
1CIL
Reference
ETS
,
BDBM10884
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10884
1CIL-results_10884.mol2
6.8005
25;9;0.37;0.28;9000;0.11;0.20
0.04
BDBM13054
1CIL-results_13054.mol2
4.9496
9
BDBM50094370
1CIL-results_50094370.mol2
6.8528
9
BDBM50160672
1CIL-results_50160672.mol2
7.6786
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ETS from the 1CIL 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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