Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to C80
Computationally docked structures of congeneric ligands similar to
BDBM50330344
. This Compound is an exact match to PDB HET ID
C80
in crystal structure
2V11
, and this crystal structure was used to guide the docking calculations.
Protein
2V11
Reference
C80
,
BDBM50330344
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM17946
2V11-results_17946.mol2
14.2639
3
BDBM50330344
2V11-results_50330344.mol2
13.1203
1
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of C80 from the 2V11 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