Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to NR2
Computationally docked structures of congeneric ligands similar to
BDBM50349858
. This Compound is an exact match to PDB HET ID
NR2
in crystal structure
1ZFK
, and this crystal structure was used to guide the docking calculations.
Protein
1ZFK
Reference
NR2
,
BDBM50349858
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM16654
1ZFK-results_16654.mol2
3.7409
240;3730
BDBM16656
1ZFK-results_16656.mol2
0.1286
75
BDBM16663
1ZFK-results_16663.mol2
0.8880
75
BDBM50211825
1ZFK-results_50211825.mol2
1.7870
12
BDBM50334343
1ZFK-results_50334343.mol2
3.6419
2200
BDBM50334345
1ZFK-results_50334345.mol2
3.2608
65
BDBM50334346
1ZFK-results_50334346.mol2
3.4781
2
BDBM50334353
1ZFK-results_50334353.mol2
4.1912
1765
BDBM50334360
1ZFK-results_50334360.mol2
2.5622
1060
BDBM50334362
1ZFK-results_50334362.mol2
3.5804
5005
BDBM50334363
1ZFK-results_50334363.mol2
4.6156
2485
BDBM50334365
1ZFK-results_50334365.mol2
4.7638
9600
BDBM50349858
1ZFK-results_50349858.mol2
3.7721
12
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of NR2 from the 1ZFK 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
.
Zoom = SHIFT + LEFT MOUSE BUTTON