UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3R)-1-cyclopropyl-2-[5-[(1S,2R)-2-methylcyclopropyl]-2-furyl]piperidin-3-amine (2S,3R)-1-cyclopropyl-2-[5-[(1S,…

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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) 2.01 7.76 -28.86 3 3 1 44 261.389 3 ↓
Lo Low (pH 4.5-6) 2.01 8.13 -104.19 4 3 2 45 262.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-cyclopropyl-2-[5-[(1S,2S)-2-methylcyclopropyl]-2-furyl]piperidin-3-amine (2S,3R)-1-cyclopropyl-2-[5-[(1S,…

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) 2.01 8.02 -29 3 3 1 44 261.389 3 ↓
Lo Low (pH 4.5-6) 2.01 8.41 -104.33 4 3 2 45 262.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-cyclopropyl-2-[5-[(1R,2R)-2-methylcyclopropyl]-2-furyl]piperidin-3-amine (2S,3R)-1-cyclopropyl-2-[5-[(1R,…

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) 2.01 7.52 -28.12 3 3 1 44 261.389 3 ↓
Lo Low (pH 4.5-6) 2.01 7.85 -106.8 4 3 2 45 262.397 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-cyclopropyl-2-[5-[(1R,2S)-2-methylcyclopropyl]-2-furyl]piperidin-3-amine (2S,3R)-1-cyclopropyl-2-[5-[(1R,…

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) 2.01 7.75 -28.8 3 3 1 44 261.389 3 ↓
Lo Low (pH 4.5-6) 2.01 8.12 -104.09 4 3 2 45 262.397 3 ↓

Parameters Provided:

ring.id = 532353
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 = 532353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=532353&filter.purchasability=annotated

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