UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,5R,6R)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[4-(1H-1,2,4-triazo…

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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) 3.88 8.76 -6.67 2 4 0 54 284.388 4 ↓
Hi High (pH 8-9.5) 3.88 8.55 -44.34 1 4 -1 52 283.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[4-(1H-1,2,4-triazo…

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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) 3.88 8.33 -6.17 2 4 0 54 284.388 4 ↓
Hi High (pH 8-9.5) 3.88 8.12 -41.71 1 4 -1 52 283.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-[4-(1H-1,2,4-triazo…

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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) 3.88 8.56 -6.13 2 4 0 54 284.388 4 ↓
Hi High (pH 8-9.5) 3.88 8.36 -41.83 1 4 -1 52 283.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-[4-(1H-1,2,4-triazo…

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) 3.88 8.44 -6.2 2 4 0 54 284.388 4 ↓
Hi High (pH 8-9.5) 3.88 8.23 -41.8 1 4 -1 52 283.38 4 ↓

Parameters Provided:

ring.id = 561267
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 = 561267 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561267&filter.purchasability=annotated

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