Target Protein
2W26|A
Serine protease (234 aa)
Compounds Docked
3
All poses: Success
Best Score
−0.3244
DTSM96-09212 (SPO-24630)
Docking Method
DiffDock
10 poses per compound
Docking Results Summary
| Compound ID | Registry | Name | Formula | MW (g/mol) | Best Confidence Score ▲ | Status |
|---|---|---|---|---|---|---|
| 🥇 DTSM96-09212 | SPO-24630 | 9H-purine-6-thiol (6-Mercaptopurine) | C5H4N4S | 152.18 |
-0.3244
|
Success |
| 🥈 DTSM96-04980 | SPO-27287 | 9-hydroxy-1,3-dimethylpyrimido[4,5-g]pteridine-2,4-dione | C10H8N6O3 | 260.21 |
-1.3280
|
Success |
| 🥉 DTSM96-07549 | SPO-29372 | 1-(2-hydroxy-3,4,6-trimethoxyphenyl)ethanone | C11H14O5 | 226.23 |
-1.4908
|
Success |
Compound Details
DTSM96-09212 · SPO-24630
🥇
-0.3244
DiffDock Confidence Score
9H-purine-6-thiol (6-Mercaptopurine)
S=c1[nH]c[n]c2[nH]c[n]c12
FormulaC5H4N4S
MW152.18 g/mol
StatusSuccess
DTSM96-04980 · SPO-27287
🥈
-1.3280
DiffDock Confidence Score
9-hydroxy-1,3-dimethylpyrimido[4,5-g]pteridine-2,4-dione
C[n]1c([n](c2[n]c3c([n]c[nH]c3[n]c2c1=O)=O)C)=O
FormulaC10H8N6O3
MW260.21 g/mol
StatusSuccess
DTSM96-07549 · SPO-29372
🥉
-1.4908
DiffDock Confidence Score
1-(2-hydroxy-3,4,6-trimethoxyphenyl)ethanone
COc1cc(c(c(c1OC)O)C(C)=O)OC
FormulaC11H14O5
MW226.23 g/mol
StatusSuccess
Interpretation note: DiffDock confidence scores are log-odds estimates of pose accuracy.
Higher (less negative) values indicate greater model confidence in the predicted binding pose.
DTSM96-09212 (6-Mercaptopurine, score −0.3244) shows the highest confidence,
followed by DTSM96-04980 (score −1.3280) and DTSM96-07549 (score −1.4908).
All three compounds docked successfully against target protein 2W26|A.
These scores represent predicted pose quality and should be considered alongside binding energy calculations and experimental validation.