UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (9R)-9-[(1-isopropylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydrobenzo[7]annulen-9-ol (9R)-9-[(1-isopropylpyrazol-3-yl…

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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) 3.85 7.66 -6.47 1 3 0 38 284.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-[(1-isopropylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydrobenzo[7]annulen-9-ol (9S)-9-[(1-isopropylpyrazol-3-yl…

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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) 3.85 7.87 -6.96 1 3 0 38 284.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9R)-9-[(1-isopropylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydrobenzo[7]annulen-9-amine (9R)-9-[(1-isopropylpyrazol-3-yl…

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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) 3.89 8.35 -29.84 3 3 1 45 284.427 3 ↓
Hi High (pH 8-9.5) 3.89 8.24 -5.47 2 3 0 44 283.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9S)-9-[(1-isopropylpyrazol-3-yl)methyl]-5,6,7,8-tetrahydrobenzo[7]annulen-9-amine (9S)-9-[(1-isopropylpyrazol-3-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) 3.89 8.15 -32.64 3 3 1 45 284.427 3 ↓
Hi High (pH 8-9.5) 3.89 7.9 -4.75 2 3 0 44 283.419 3 ↓

Parameters Provided:

ring.id = 513223
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 = 513223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513223&filter.purchasability=annotated

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