Home
About
Info
Download
WebServices
Contact
Congeneric ligands similar to SKF
Computationally docked structures of congeneric ligands similar to
BDBM13017
. This Compound is an exact match to PDB HET ID
SKF
in crystal structure
1HNN
, and this crystal structure was used to guide the docking calculations.
Protein
1HNN
Reference
SKF
,
BDBM13017
Display
Compound
Structure File
Surflex Score*
Ki(nM)
IC50(nM)
Kd(nM)
BDBM13017
1HNN-results_13017.mol2
6.4762
280;120;580;2840
BDBM13018
1HNN-results_13018.mol2
5.7084
790
BDBM13023
1HNN-results_13023.mol2
8.6201
52;2100
BDBM13029
1HNN-results_13029.mol2
7.8622
3700
BDBM50061313
1HNN-results_50061313.mol2
6.0118
20000
BDBM50151331
1HNN-results_50151331.mol2
4.2136
66000
BDBM50163105
1HNN-results_50163105.mol2
9.3284
750
BDBM50174122
1HNN-results_50174122.mol2
7.1559
8000
BDBM50186677
1HNN-results_50186677.mol2
7.0552
680
BDBM50240933
1HNN-results_50240933.mol2
8.4164
170
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SKF from the 1HNN 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