UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(1S)-1-(4-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(4-pyridyl)ethyl]…

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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) 1.86 7.2 -43.63 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.86 6.76 -3.92 1 2 0 25 258.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(4-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(4-pyridyl)ethyl]…

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) 1.86 7.79 -43.25 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.86 6.86 -5.13 1 2 0 25 258.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(4-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(4-pyridyl)ethyl]…

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) 1.86 7.8 -43.36 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.86 6.91 -4.29 1 2 0 25 258.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(4-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(4-pyridyl)ethyl]…

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) 1.86 7.22 -43.59 2 2 1 29 259.398 3 ↓
Mid Mid (pH 6-8) 1.86 6.83 -5.6 1 2 0 25 258.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(4-pyridylmethyl)-4,5,6,7…

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) 1.30 7.18 -46.56 2 2 1 29 245.371 3 ↓
Mid Mid (pH 6-8) 1.30 5.99 -5.22 1 2 0 25 244.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-pyridylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(4-pyridylmethyl)-4,5,6,7…

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) 1.30 7.18 -46.58 2 2 1 29 245.371 3 ↓
Mid Mid (pH 6-8) 1.30 6.11 -5.13 1 2 0 25 244.363 3 ↓

Parameters Provided:

ring.id = 210545
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 = 210545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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