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Congeneric ligands similar to 787
Computationally docked structures of congeneric ligands similar to
BDBM14678
. This Compound is an exact match to PDB HET ID
787
in crystal structure
1O4R
, and this crystal structure was used to guide the docking calculations.
Protein
1O4R
Reference
787
,
BDBM14678
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14678
1O4R-results_14678.mol2
9.1641
3900000
BDBM14683
1O4R-results_14683.mol2
6.7796
>5000000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 787 from the 1O4R 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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