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Congeneric ligands similar to M54
Computationally docked structures of congeneric ligands similar to
BDBM50223484
. This Compound is an exact match to PDB HET ID
M54
in crystal structure
2R0U
, and this crystal structure was used to guide the docking calculations.
Protein
2R0U
Reference
M54
,
BDBM50223484
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50223452
2R0U-results_50223452.mol2
8.7630
2
BDBM50223458
2R0U-results_50223458.mol2
7.0225
4
BDBM50223461
2R0U-results_50223461.mol2
6.4139
4
BDBM50223470
2R0U-results_50223470.mol2
9.6196
2
BDBM50223481
2R0U-results_50223481.mol2
5.6943
9
BDBM50223486
2R0U-results_50223486.mol2
4.7574
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M54 from the 2R0U 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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