Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to E1S
Computationally docked structures of congeneric ligands similar to
BDBM92447
. This Compound is an exact match to PDB HET ID
E1S
in crystal structure
3TT4
, and this crystal structure was used to guide the docking calculations.
Protein
3TT4
Reference
E1S
,
BDBM92447
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM92443
3TT4-results_92443.mol2
9.9413
410;694
BDBM92445
3TT4-results_92445.mol2
10.3776
203
BDBM92446
3TT4-results_92446.mol2
4.9911
671
BDBM92447
3TT4-results_92447.mol2
8.9825
5
BDBM92449
3TT4-results_92449.mol2
5.3904
338
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of E1S from the 3TT4 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