Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to DT4
Computationally docked structures of congeneric ligands similar to
BDBM11452
. This Compound is an exact match to PDB HET ID
DT4
in crystal structure
2C6L
, and this crystal structure was used to guide the docking calculations.
Protein
2C6L
Reference
DT4
,
BDBM11452
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM11428
2C6L-results_11428.mol2
3.7970
59
BDBM11430
2C6L-results_11430.mol2
10.9322
7
BDBM11431
2C6L-results_11431.mol2
10.9888
8
BDBM11432
2C6L-results_11432.mol2
9.2111
10
BDBM11449
2C6L-results_11449.mol2
8.0871
730
BDBM11450
2C6L-results_11450.mol2
8.5127
7400
BDBM11451
2C6L-results_11451.mol2
7.6837
400
BDBM11452
2C6L-results_11452.mol2
9.4051
270
BDBM11453
2C6L-results_11453.mol2
10.1695
120
BDBM11454
2C6L-results_11454.mol2
10.3515
250
BDBM11455
2C6L-results_11455.mol2
9.7867
260
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of DT4 from the 2C6L 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