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Congeneric ligands similar to 262
Computationally docked structures of congeneric ligands similar to
BDBM14680
. This Compound is an exact match to PDB HET ID
262
in crystal structure
1O4D
, and this crystal structure was used to guide the docking calculations.
Protein
1O4D
Reference
262
,
BDBM14680
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14680
1O4D-results_14680.mol2
4.5624
300000
BDBM14688
1O4D-results_14688.mol2
5.5251
1200000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 262 from the 1O4D 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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