UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(2S)-tetrahydrofuran-2-yl]methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(2S)-tetrahydrofuran-2-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.29 5.86 -41.61 2 6 1 65 263.321 5 ↓
Hi High (pH 8-9.5) 0.29 4.43 -13.79 1 6 0 61 262.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(2R)-tetrahydrofuran-2-yl]methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(2R)-tetrahydrofuran-2-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.29 5.87 -40.86 2 6 1 65 263.321 5 ↓
Hi High (pH 8-9.5) 0.29 4.53 -12.19 1 6 0 61 262.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S)-1-[(2S)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 6.59 -39.7 2 6 1 65 277.348 5 ↓
Hi High (pH 8-9.5) 0.97 5.32 -11.89 1 6 0 61 276.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R)-1-[(2S)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 6.3 -40.11 2 6 1 65 277.348 5 ↓
Hi High (pH 8-9.5) 0.97 5.1 -11.9 1 6 0 61 276.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1S)-1-[(2R)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 6.33 -39.43 2 6 1 65 277.348 5 ↓
Hi High (pH 8-9.5) 0.97 5.09 -12.21 1 6 0 61 276.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one 2-[2-[[(1R)-1-[(2R)-tetrahydrofu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 6.55 -40.37 2 6 1 65 277.348 5 ↓
Hi High (pH 8-9.5) 0.97 5.67 -11.34 1 6 0 61 276.34 5 ↓

Parameters Provided:

ring.id = 72754
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 72754 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=72754&filter.purchasability=annotated

Embed Link to Results