Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to DT2
Computationally docked structures of congeneric ligands similar to
BDBM11449
. This Compound is an exact match to PDB HET ID
DT2
in crystal structure
2C6K
, and this crystal structure was used to guide the docking calculations.
Protein
2C6K
Reference
DT2
,
BDBM11449
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11430
2C6K-results_11430.mol2
9.8588
7
BDBM11431
2C6K-results_11431.mol2
10.1083
8
BDBM11432
2C6K-results_11432.mol2
8.4298
10
BDBM11449
2C6K-results_11449.mol2
7.6723
730
BDBM11451
2C6K-results_11451.mol2
6.5836
400
BDBM11452
2C6K-results_11452.mol2
8.0101
270
BDBM11453
2C6K-results_11453.mol2
8.8736
120
BDBM11454
2C6K-results_11454.mol2
8.1793
250
BDBM11455
2C6K-results_11455.mol2
8.8555
260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT2 from the 2C6K 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