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Congeneric ligands similar to IHJ
Computationally docked structures of congeneric ligands similar to
BDBM50156087
. This Compound is an exact match to PDB HET ID
IHJ
in crystal structure
1U9X
, and this crystal structure was used to guide the docking calculations.
Protein
1U9X
Reference
IHJ
,
BDBM50156087
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50156087
1U9X-results_50156087.mol2
5.9363
7
BDBM50156089
1U9X-results_50156089.mol2
2.0027
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of IHJ from the 1U9X 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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