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Congeneric ligands similar to DWH
Computationally docked structures of congeneric ligands similar to
BDBM50349846
. This Compound is an exact match to PDB HET ID
DWH
in crystal structure
3MNA
, and this crystal structure was used to guide the docking calculations.
Protein
3MNA
Reference
DWH
,
BDBM50349846
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50153972
3MNA-results_50153972.mol2
4.9051
23
BDBM50167358
3MNA-results_50167358.mol2
4.0892
39
BDBM50167362
3MNA-results_50167362.mol2
4.7227
38
BDBM50349845
3MNA-results_50349845.mol2
3.8119
435
BDBM50349846
3MNA-results_50349846.mol2
4.5363
41
BDBM50349848
3MNA-results_50349848.mol2
5.0593
561
BDBM50349849
3MNA-results_50349849.mol2
4.7535
412
BDBM50349850
3MNA-results_50349850.mol2
4.9346
37
BDBM50349851
3MNA-results_50349851.mol2
6.1785
119
BDBM50349859
3MNA-results_50349859.mol2
3.9913
376
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DWH from the 3MNA 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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