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Congeneric ligands similar to N5T
Computationally docked structures of congeneric ligands similar to
BDBM24052
. This Compound is an exact match to PDB HET ID
N5T
in crystal structure
2FL6
, and this crystal structure was used to guide the docking calculations.
Protein
2FL6
Reference
N5T
,
BDBM24052
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24055
2FL6-results_24055.mol2
6.7938
50
BDBM24056
2FL6-results_24056.mol2
8.0927
16
BDBM24057
2FL6-results_24057.mol2
7.0576
5
BDBM50181135
2FL6-results_50181135.mol2
6.9986
6
BDBM50181136
2FL6-results_50181136.mol2
6.8985
7
BDBM50181142
2FL6-results_50181142.mol2
6.7373
4
BDBM50209227
2FL6-results_50209227.mol2
9.1993
10
BDBM50209228
2FL6-results_50209228.mol2
9.4796
23;2
BDBM50209229
2FL6-results_50209229.mol2
9.7236
12
BDBM50209231
2FL6-results_50209231.mol2
9.0892
110
BDBM50209232
2FL6-results_50209232.mol2
7.4391
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N5T from the 2FL6 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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