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Congeneric ligands similar to ARZ
Computationally docked structures of congeneric ligands similar to
BDBM50108563
. This Compound is an exact match to PDB HET ID
ARZ
in crystal structure
3MHC
, and this crystal structure was used to guide the docking calculations.
Protein
3MHC
Reference
ARZ
,
BDBM50108563
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50108563
3MHC-results_50108563.mol2
4.6280
10;11
BDBM50323341
3MHC-results_50323341.mol2
4.7105
8;9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ARZ from the 3MHC 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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