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Congeneric ligands similar to STI
Computationally docked structures of congeneric ligands similar to
BDBM50132712
. This Compound is an exact match to PDB HET ID
STI
in crystal structure
1XBB
, and this crystal structure was used to guide the docking calculations.
Protein
1XBB
Reference
STI
,
BDBM50132712
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13530
1XBB-results_13530.mol2
7.9079
5000
>10000
BDBM50237710
1XBB-results_50237710.mol2
4.7365
>10000
BDBM50355495
1XBB-results_50355495.mol2
5.9381
>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STI from the 1XBB 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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