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Congeneric ligands similar to N4T
Computationally docked structures of congeneric ligands similar to
BDBM24060
. This Compound is an exact match to PDB HET ID
N4T
in crystal structure
2FL2
, and this crystal structure was used to guide the docking calculations.
Protein
2FL2
Reference
N4T
,
BDBM24060
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM24055
2FL2-results_24055.mol2
7.3518
50
BDBM24057
2FL2-results_24057.mol2
7.2126
5
BDBM24060
2FL2-results_24060.mol2
7.1482
2
BDBM24062
2FL2-results_24062.mol2
8.5216
7
BDBM24063
2FL2-results_24063.mol2
6.7334
11
BDBM50181137
2FL2-results_50181137.mol2
8.1999
1
BDBM50181138
2FL2-results_50181138.mol2
7.6680
1
BDBM50181139
2FL2-results_50181139.mol2
7.1459
0.50
BDBM50181140
2FL2-results_50181140.mol2
7.5907
13
BDBM50181141
2FL2-results_50181141.mol2
7.1951
3
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of N4T from the 2FL2 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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