Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to FUN
Computationally docked structures of congeneric ligands similar to
BDBM25902
. This Compound is an exact match to PDB HET ID
FUN
in crystal structure
1Z9Y
, and this crystal structure was used to guide the docking calculations.
Protein
1Z9Y
Reference
FUN
,
BDBM25902
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13075
1Z9Y-results_13075.mol2
6.2925
333;0.47;330
BDBM25898
1Z9Y-results_25898.mol2
5.5526
1260
BDBM25899
1Z9Y-results_25899.mol2
6.4180
2000
BDBM25902
1Z9Y-results_25902.mol2
8.6372
65;65000
BDBM50308986
1Z9Y-results_50308986.mol2
6.3880
60;150;140;100;157;75;300;290;220
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of FUN from the 1Z9Y 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