Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to FNP
Computationally docked structures of congeneric ligands similar to
BDBM50107745
. This Compound is an exact match to PDB HET ID
FNP
in crystal structure
1KAK
, and this crystal structure was used to guide the docking calculations.
Protein
1KAK
Reference
FNP
,
BDBM50107745
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50069998
1KAK-results_50069998.mol2
2.2372
118000
BDBM50070000
1KAK-results_50070000.mol2
11.1069
130000
BDBM50070001
1KAK-results_50070001.mol2
9.6651
112000
BDBM50070002
1KAK-results_50070002.mol2
10.1979
>500000
BDBM50070003
1KAK-results_50070003.mol2
7.1955
29000
BDBM50102186
1KAK-results_50102186.mol2
0.6987
2500
BDBM50103227
1KAK-results_50103227.mol2
10.1591
22000
BDBM50107745
1KAK-results_50107745.mol2
11.5221
26000
BDBM50239833
1KAK-results_50239833.mol2
5.4688
120
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FNP from the 1KAK 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