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Congeneric ligands similar to N2T
Computationally docked structures of congeneric ligands similar to
BDBM24054
. This Compound is an exact match to PDB HET ID
N2T
in crystal structure
2FKY
, and this crystal structure was used to guide the docking calculations.
Protein
2FKY
Reference
N2T
,
BDBM24054
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24055
2FKY-results_24055.mol2
6.8467
50
BDBM24056
2FKY-results_24056.mol2
7.0294
16
BDBM24057
2FKY-results_24057.mol2
7.4882
5
BDBM50181135
2FKY-results_50181135.mol2
7.0966
6
BDBM50181136
2FKY-results_50181136.mol2
6.7370
7
BDBM50181142
2FKY-results_50181142.mol2
6.5753
4
BDBM50209227
2FKY-results_50209227.mol2
10.0239
10
BDBM50209228
2FKY-results_50209228.mol2
9.6280
23;2
BDBM50209229
2FKY-results_50209229.mol2
11.0914
12
BDBM50209230
2FKY-results_50209230.mol2
9.9218
5;24;123
BDBM50209231
2FKY-results_50209231.mol2
10.4797
110
BDBM50209232
2FKY-results_50209232.mol2
9.6140
10
BDBM50220328
2FKY-results_50220328.mol2
9.7783
5
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N2T from the 2FKY 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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