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Congeneric ligands similar to ILB
Computationally docked structures of congeneric ligands similar to
BDBM15343
. This Compound is an exact match to PDB HET ID
ILB
in crystal structure
2FPT
, and this crystal structure was used to guide the docking calculations.
Protein
2FPT
Reference
ILB
,
BDBM15343
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16111
2FPT-results_16111.mol2
10.7396
134
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of ILB from the 2FPT 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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