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Congeneric ligands similar to DFJ
Computationally docked structures of congeneric ligands similar to
BDBM13469
. This Compound is an exact match to PDB HET ID
DFJ
in crystal structure
2CNE
, and this crystal structure was used to guide the docking calculations.
Protein
2CNE
Reference
DFJ
,
BDBM13469
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13468
2CNE-results_13468.mol2
11.1875
33000
BDBM13469
2CNE-results_13469.mol2
15.9180
2
2
BDBM13470
2CNE-results_13470.mol2
16.0305
46
BDBM13471
2CNE-results_13471.mol2
14.8118
42
BDBM13472
2CNE-results_13472.mol2
13.6372
1700;1750;1749847
BDBM50088877
2CNE-results_50088877.mol2
15.4390
650000
BDBM50131104
2CNE-results_50131104.mol2
8.1206
1410
BDBM50131550
2CNE-results_50131550.mol2
15.4535
2
2
BDBM50243240
2CNE-results_50243240.mol2
6.2002
24
BDBM50341987
2CNE-results_50341987.mol2
19.3994
26
BDBM50379185
2CNE-results_50379185.mol2
2.4968
2
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DFJ from the 2CNE 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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