Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to B72
Computationally docked structures of congeneric ligands similar to
BDBM50115668
. This Compound is an exact match to PDB HET ID
B72
in crystal structure
3IMY
, and this crystal structure was used to guide the docking calculations.
Protein
3IMY
Reference
B72
,
BDBM50115668
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50105667
3IMY-results_50105667.mol2
9.2812
3600
BDBM50105669
3IMY-results_50105669.mol2
9.7398
90
BDBM50130596
3IMY-results_50130596.mol2
11.7351
0.36
BDBM50275257
3IMY-results_50275257.mol2
10.5344
7
BDBM50275259
3IMY-results_50275259.mol2
12.7416
87
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of B72 from the 3IMY 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