UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-5-(chloromethyl)-3-cyclopropyl-4,5-dihydroisoxazole (5S)-5-(chloromethyl)-3-cyclopro…

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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) 1.80 4.77 -8.15 0 2 0 22 159.616 2 ↓

Analogs

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Popular Name: (5R)-5-(chloromethyl)-3-cyclopropyl-4,5-dihydroisoxazole (5R)-5-(chloromethyl)-3-cyclopro…

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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) 1.80 4.77 -7.83 0 2 0 22 159.616 2 ↓

Analogs

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Popular Name: [(5S)-3-cyclopropyl-4,5-dihydroisoxazol-5-yl]methanamine [(5S)-3-cyclopropyl-4,5-dihydroi…

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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) 0.00 1.53 -44.07 3 3 1 49 141.194 2 ↓
Hi High (pH 8-9.5) 0.00 1.12 -7.88 2 3 0 48 140.186 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-cyclopropyl-4,5-dihydroisoxazol-5-yl]methanamine [(5R)-3-cyclopropyl-4,5-dihydroi…

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) 0.00 1.57 -42.24 3 3 1 49 141.194 2 ↓
Hi High (pH 8-9.5) 0.00 1.19 -6.1 2 3 0 48 140.186 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-3-cyclopropyl-4,5-dihydroisoxazol-5-yl]methanol [(5S)-3-cyclopropyl-4,5-dihydroi…

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) 0.56 0.84 -10.23 1 3 0 42 141.17 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-cyclopropyl-4,5-dihydroisoxazol-5-yl]methanol [(5R)-3-cyclopropyl-4,5-dihydroi…

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) 0.56 0.83 -9.75 1 3 0 42 141.17 2 ↓

Parameters Provided:

ring.id = 507489
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 = 507489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=507489&filter.purchasability=annotated

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