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Congeneric ligands similar to M77
Computationally docked structures of congeneric ligands similar to
BDBM14027
. This Compound is an exact match to PDB HET ID
M77
in crystal structure
2GNI
, and this crystal structure was used to guide the docking calculations.
Protein
2GNI
Reference
M77
,
BDBM14027
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14027
2GNI-results_14027.mol2
8.9120
2280
BDBM14028
2GNI-results_14028.mol2
7.8426
149
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M77 from the 2GNI 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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