Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 821
Computationally docked structures of congeneric ligands similar to
BDBM14698
. This Compound is an exact match to PDB HET ID
821
in crystal structure
1O43
, and this crystal structure was used to guide the docking calculations.
Protein
1O43
Reference
821
,
BDBM14698
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14690
1O43-results_14690.mol2
11.8860
3
BDBM14692
1O43-results_14692.mol2
10.1643
10
BDBM14694
1O43-results_14694.mol2
12.2841
450
BDBM14698
1O43-results_14698.mol2
11.0444
2200
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 821 from the 1O43 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