Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 4TZ
Computationally docked structures of congeneric ligands similar to
BDBM10017
. This Compound is an exact match to PDB HET ID
4TZ
in crystal structure
1XPZ
, and this crystal structure was used to guide the docking calculations.
Protein
1XPZ
Reference
4TZ
,
BDBM10017
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM10016
1XPZ-results_10016.mol2
2.4670
>1000
BDBM10017
1XPZ-results_10017.mol2
4.9546
27
BDBM10020
1XPZ-results_10020.mol2
3.7578
137
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4TZ from the 1XPZ 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