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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
3MS9
, and this crystal structure was used to guide the docking calculations.
Protein
3MS9
Reference
STI
,
BDBM50132712
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13530
3MS9-results_13530.mol2
16.9372
11;730;20030
BDBM50323918
3MS9-results_50323918.mol2
11.0088
9
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of STI from the 3MS9 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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