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Congeneric ligands similar to 3QC
Computationally docked structures of congeneric ligands similar to
BDBM24127
. This Compound is an exact match to PDB HET ID
3QC
in crystal structure
2FME
, and this crystal structure was used to guide the docking calculations.
Protein
2FME
Reference
3QC
,
BDBM24127
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24121
2FME-results_24121.mol2
6.6293
>25000
BDBM24122
2FME-results_24122.mol2
5.3179
>25000
BDBM24123
2FME-results_24123.mol2
5.9055
2750
BDBM24125
2FME-results_24125.mol2
7.6352
12800
BDBM24126
2FME-results_24126.mol2
7.5348
5440
BDBM24127
2FME-results_24127.mol2
8.3811
104;306
BDBM24128
2FME-results_24128.mol2
9.4989
306
BDBM24129
2FME-results_24129.mol2
8.3626
>25000
BDBM24132
2FME-results_24132.mol2
6.6117
>25000
BDBM24135
2FME-results_24135.mol2
7.6198
808
BDBM24136
2FME-results_24136.mol2
7.1597
317
BDBM24137
2FME-results_24137.mol2
6.2955
595
BDBM24142
2FME-results_24142.mol2
6.0264
4710
BDBM24143
2FME-results_24143.mol2
6.7118
344
BDBM24147
2FME-results_24147.mol2
6.6393
477
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3QC from the 2FME 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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