UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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) 2.73 6.64 -8.32 1 4 0 39 259.353 4 ↓
Lo Low (pH 4.5-6) 2.73 6.9 -37.9 2 4 1 44 260.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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) 2.73 6.44 -7.42 1 4 0 39 259.353 4 ↓
Lo Low (pH 4.5-6) 2.73 6.7 -35.54 2 4 1 44 260.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrazol-4-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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) 2.73 6.16 -7.82 1 4 0 39 259.353 4 ↓
Lo Low (pH 4.5-6) 2.73 6.65 -41.61 2 4 1 44 260.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrazol-4-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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) 2.73 5.96 -6.75 1 4 0 39 259.353 4 ↓
Lo Low (pH 4.5-6) 2.73 6.45 -39.2 2 4 1 44 260.361 4 ↓

Parameters Provided:

ring.id = 563798
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 = 563798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=563798&filter.purchasability=annotated

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