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Congeneric ligands similar to D09
Computationally docked structures of congeneric ligands similar to
BDBM33394
. This Compound is an exact match to PDB HET ID
D09
in crystal structure
3K47
, and this crystal structure was used to guide the docking calculations.
Protein
3K47
Reference
D09
,
BDBM33394
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM33394
3K47-results_33394.mol2
6.9792
14500
BDBM33402
3K47-results_33402.mol2
6.9710
162000
BDBM33403
3K47-results_33403.mol2
7.0132
3200
BDBM33404
3K47-results_33404.mol2
6.6218
3700
BDBM33405
3K47-results_33405.mol2
6.8975
187000
BDBM33406
3K47-results_33406.mol2
6.6708
35400
BDBM33407
3K47-results_33407.mol2
7.3644
44500
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of D09 from the 3K47 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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