Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 3BS
Computationally docked structures of congeneric ligands similar to
BDBM50377332
. This Compound is an exact match to PDB HET ID
3BS
in crystal structure
3EFT
, and this crystal structure was used to guide the docking calculations.
Protein
3EFT
Reference
3BS
,
BDBM50377332
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM50154333
3EFT-results_50154333.mol2
4.4131
25
BDBM50208755
3EFT-results_50208755.mol2
5.1099
11
BDBM50346723
3EFT-results_50346723.mol2
5.3447
351
BDBM50346729
3EFT-results_50346729.mol2
5.4898
10
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 3BS from the 3EFT 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