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Congeneric ligands similar to EVF
Computationally docked structures of congeneric ligands similar to
BDBM50160671
. This Compound is an exact match to PDB HET ID
EVF
in crystal structure
3S73
, and this crystal structure was used to guide the docking calculations.
Protein
3S73
Reference
EVF
,
BDBM50160671
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10874
3S73-results_10874.mol2
4.6889
30;125;8;0.13
BDBM10882
3S73-results_10882.mol2
5.9895
8
0.71;1
BDBM50155503
3S73-results_50155503.mol2
4.8363
250
BDBM50160671
3S73-results_50160671.mol2
4.7036
30
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EVF from the 3S73 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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