UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thian-3-amine (3R)-1,1-dioxo-N-([1,2,4]triazol…

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) 0.22 2.84 -21.08 1 6 0 76 280.353 3 ↓
Mid Mid (pH 6-8) 0.22 4.03 -65.75 2 6 1 81 281.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thian-3-amine (3S)-1,1-dioxo-N-([1,2,4]triazol…

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) 0.22 2.85 -25.19 1 6 0 76 280.353 3 ↓
Mid Mid (pH 6-8) 0.22 4.04 -68.97 2 6 1 81 281.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine (3R)-1,1-dioxo-N-[(1S)-1-([1,2,4…

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) 0.78 3.37 -23.04 1 6 0 76 294.38 3 ↓
Mid Mid (pH 6-8) 0.78 4.09 -66.11 2 6 1 81 295.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine (3R)-1,1-dioxo-N-[(1R)-1-([1,2,4…

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) 0.78 3.34 -21.72 1 6 0 76 294.38 3 ↓
Mid Mid (pH 6-8) 0.78 4.35 -60.95 2 6 1 81 295.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine (3S)-1,1-dioxo-N-[(1S)-1-([1,2,4…

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) 0.78 3.24 -22.04 1 6 0 76 294.38 3 ↓
Mid Mid (pH 6-8) 0.78 4.35 -60.96 2 6 1 81 295.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine (3S)-1,1-dioxo-N-[(1R)-1-([1,2,4…

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) 0.78 3.3 -27 1 6 0 76 294.38 3 ↓
Mid Mid (pH 6-8) 0.78 4.11 -66.13 2 6 1 81 295.388 3 ↓

Parameters Provided:

ring.id = 286451
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 = 286451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286451&filter.purchasability=annotated

Embed Link to Results