UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(azocan-1-yl)-N-(2-furylmethyl)ethanamine 2-(azocan-1-yl)-N-(2-furylmethyl…

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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) 2.70 7.75 -116.7 3 3 2 34 238.375 5 ↓
Mid Mid (pH 6-8) 2.70 6.43 -39.77 2 3 1 33 237.367 5 ↓
Mid Mid (pH 6-8) 2.70 6.38 -34.61 2 3 1 30 237.367 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(azocan-1-yl)ethyl]-1-(2-furyl)ethanamine (1S)-N-[2-(azocan-1-yl)ethyl]-1-…

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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) 3.26 8.24 -114.64 3 3 2 34 252.402 5 ↓
Mid Mid (pH 6-8) 3.26 6.92 -37.11 2 3 1 33 251.394 5 ↓
Mid Mid (pH 6-8) 3.26 7.03 -34.01 2 3 1 30 251.394 5 ↓

Analogs

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Popular Name: (1R)-N-[2-(azocan-1-yl)ethyl]-1-(2-furyl)ethanamine (1R)-N-[2-(azocan-1-yl)ethyl]-1-…

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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) 3.26 8.24 -114.6 3 3 2 34 252.402 5 ↓
Mid Mid (pH 6-8) 3.26 7.06 -35.02 2 3 1 30 251.394 5 ↓
Mid Mid (pH 6-8) 3.26 6.92 -37.08 2 3 1 33 251.394 5 ↓

Analogs

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Popular Name: (2S)-2-(azocan-1-yl)-N-(2-furylmethyl)propan-1-amine (2S)-2-(azocan-1-yl)-N-(2-furylm…

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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) 3.03 8.38 -113.92 3 3 2 34 252.402 5 ↓
Mid Mid (pH 6-8) 3.03 7.47 -38.26 2 3 1 33 251.394 5 ↓
Mid Mid (pH 6-8) 3.03 7 -30.68 2 3 1 30 251.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(azocan-1-yl)-N-(2-furylmethyl)propan-1-amine (2R)-2-(azocan-1-yl)-N-(2-furylm…

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) 3.03 8.55 -110.35 3 3 2 34 252.402 5 ↓
Mid Mid (pH 6-8) 3.03 8.01 -38.14 2 3 1 33 251.394 5 ↓
Mid Mid (pH 6-8) 3.03 7.46 -29.98 2 3 1 30 251.394 5 ↓

Parameters Provided:

ring.id = 48501
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 = 48501 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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