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Congeneric ligands similar to R21
Computationally docked structures of congeneric ligands similar to
BDBM50339601
. This Compound is an exact match to PDB HET ID
R21
in crystal structure
3NB5
, and this crystal structure was used to guide the docking calculations.
Protein
3NB5
Reference
R21
,
BDBM50339601
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11047
3NB5-results_11047.mol2
4.6498
24
BDBM35731
3NB5-results_35731.mol2
5.2354
53
BDBM35735
3NB5-results_35735.mol2
5.0633
67
BDBM35741
3NB5-results_35741.mol2
4.8297
97
BDBM50339598
3NB5-results_50339598.mol2
3.1268
9800
BDBM50339599
3NB5-results_50339599.mol2
4.1453
10800
BDBM50339600
3NB5-results_50339600.mol2
5.2787
11500
BDBM50339601
3NB5-results_50339601.mol2
4.9446
18
BDBM50339604
3NB5-results_50339604.mol2
2.1418
9400
BDBM50345226
3NB5-results_50345226.mol2
5.9099
34
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of R21 from the 3NB5 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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