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Congeneric ligands similar to SYD
Computationally docked structures of congeneric ligands similar to
BDBM50335493
. This Compound is an exact match to PDB HET ID
SYD
in crystal structure
3ANM
, and this crystal structure was used to guide the docking calculations.
Protein
3ANM
Reference
SYD
,
BDBM50335493
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50335492
3ANM-results_50335492.mol2
5.6143
4600
BDBM50335493
3ANM-results_50335493.mol2
7.8750
840
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SYD from the 3ANM 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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