Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to 4DE
Computationally docked structures of congeneric ligands similar to
BDBM14794
. This Compound is an exact match to PDB HET ID
4DE
in crystal structure
1Y2D
, and this crystal structure was used to guide the docking calculations.
Protein
1Y2D
Reference
4DE
,
BDBM14794
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM14785
1Y2D-results_14785.mol2
5.3921
270
BDBM14786
1Y2D-results_14786.mol2
6.6367
880
BDBM14787
1Y2D-results_14787.mol2
5.1505
19000
BDBM14789
1Y2D-results_14789.mol2
5.4374
97000
BDBM14790
1Y2D-results_14790.mol2
4.8798
4600
BDBM14791
1Y2D-results_14791.mol2
5.1261
21000
BDBM14792
1Y2D-results_14792.mol2
5.3913
14000
BDBM14793
1Y2D-results_14793.mol2
4.7874
9100
BDBM14794
1Y2D-results_14794.mol2
5.0965
2000
BDBM14795
1Y2D-results_14795.mol2
5.0548
1000
BDBM14796
1Y2D-results_14796.mol2
5.1782
160
BDBM14797
1Y2D-results_14797.mol2
5.0682
19
BDBM14798
1Y2D-results_14798.mol2
4.6622
21
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 4DE from the 1Y2D 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