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Congeneric ligands similar to DJK
Computationally docked structures of congeneric ligands similar to
BDBM4567
. This Compound is an exact match to PDB HET ID
DJK
in crystal structure
2HWP
, and this crystal structure was used to guide the docking calculations.
Protein
2HWP
Reference
DJK
,
BDBM4567
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM4567
2HWP-results_4567.mol2
1.0645
340
BDBM4583
2HWP-results_4583.mol2
3.2732
236
BDBM31826
2HWP-results_31826.mol2
1.2020
6400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DJK from the 2HWP 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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