Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to EMO
Computationally docked structures of congeneric ligands similar to
BDBM11318
. This Compound is an exact match to PDB HET ID
EMO
in crystal structure
3PZH
, and this crystal structure was used to guide the docking calculations.
Protein
3PZH
Reference
EMO
,
BDBM11318
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11313
3PZH-results_11313.mol2
4.1843
780
BDBM11315
3PZH-results_11315.mol2
5.1693
350
BDBM11316
3PZH-results_11316.mol2
4.3351
>40000
BDBM11318
3PZH-results_11318.mol2
5.5056
1850
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of EMO from the 3PZH 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