UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2R)-2-phenylpropyl]-2,3-dihydrobenzofuran-5-amine N-[(2R)-2-phenylpropyl]-2,3-dihy…

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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) 4.42 8.28 -5.49 1 2 0 21 253.345 4 ↓

Analogs

12971220
12971220
30371222
30371222
32787441
32787441
27126508
27126508

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Popular Name: N-[(2S)-2-phenylpropyl]-2,3-dihydrobenzofuran-5-amine N-[(2S)-2-phenylpropyl]-2,3-dihy…

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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) 4.42 8.28 -5.49 1 2 0 21 253.345 4 ↓

Analogs

12971220
12971220
30371222
30371222
31343402
31343402
27126508
27126508

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Popular Name: N-phenethyl-2,3-dihydrobenzofuran-5-amine N-phenethyl-2,3-dihydrobenzofura…

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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) 3.62 7.72 -5.76 1 2 0 21 239.318 4 ↓

Analogs

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Popular Name: N-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]-2,3-dihydrobenzofuran-5-amine N-[(1S)-2-(4-methoxyphenyl)-1-me…

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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) 4.68 7.85 -7.96 1 3 0 30 283.371 5 ↓

Analogs

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Popular Name: N-[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]-2,3-dihydrobenzofuran-5-amine N-[(1R)-2-(4-methoxyphenyl)-1-me…

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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) 4.68 7.84 -7.89 1 3 0 30 283.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(2-methoxyphenyl)-1-methyl-ethyl]-2,3-dihydrobenzofuran-5-amine N-[(1S)-2-(2-methoxyphenyl)-1-me…

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) 4.63 7.87 -6.89 1 3 0 30 283.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(2-methoxyphenyl)-1-methyl-ethyl]-2,3-dihydrobenzofuran-5-amine N-[(1R)-2-(2-methoxyphenyl)-1-me…

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) 4.63 8.36 -6.49 1 3 0 30 283.371 5 ↓

Parameters Provided:

ring.id = 148740
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 = 148740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148740&filter.purchasability=annotated

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