UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-(2,3-dihydrobenzofuran-5-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]ethanamine (1S)-1-(2,3-dihydrobenzofuran-5-…

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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) 2.88 7.22 -39.3 2 3 1 29 275.416 5 ↓
Mid Mid (pH 6-8) 2.88 8.01 -32.41 2 3 1 26 275.416 5 ↓
Lo Low (pH 4.5-6) 2.88 9.01 -118.92 3 3 2 30 276.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dihydrobenzofuran-5-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]ethanamine (1S)-1-(2,3-dihydrobenzofuran-5-…

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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) 2.88 7.26 -39.17 2 3 1 29 275.416 5 ↓
Mid Mid (pH 6-8) 2.88 7.96 -34.61 2 3 1 26 275.416 5 ↓
Lo Low (pH 4.5-6) 2.88 9.04 -118.97 3 3 2 30 276.424 5 ↓

Analogs

44687143
44687143
44687146
44687146
44687149
44687149
44687152
44687152

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dihydrobenzofuran-5-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propan-1-amine (1S)-1-(2,3-dihydrobenzofuran-5-…

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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) 2.48 6.79 -41.97 2 3 1 29 289.443 6 ↓
Mid Mid (pH 6-8) 2.48 8.12 -33.35 2 3 1 26 289.443 6 ↓
Lo Low (pH 4.5-6) 2.48 9.12 -111.97 3 3 2 30 290.451 6 ↓

Analogs

44687143
44687143
44687146
44687146
44687149
44687149
44687152
44687152

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydrobenzofuran-5-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propan-1-amine (1R)-1-(2,3-dihydrobenzofuran-5-…

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) 2.48 7.89 -38.01 2 3 1 29 289.443 6 ↓
Mid Mid (pH 6-8) 2.48 8.64 -32.75 2 3 1 26 289.443 6 ↓
Lo Low (pH 4.5-6) 2.48 9.73 -116.69 3 3 2 30 290.451 6 ↓

Analogs

44687143
44687143
44687146
44687146
44687149
44687149
44687152
44687152

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dihydrobenzofuran-5-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propan-1-amine (1S)-1-(2,3-dihydrobenzofuran-5-…

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) 2.48 6.81 -41.77 2 3 1 29 289.443 6 ↓
Mid Mid (pH 6-8) 2.48 7.84 -35.43 2 3 1 26 289.443 6 ↓
Lo Low (pH 4.5-6) 2.48 9.11 -111.21 3 3 2 30 290.451 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydrobenzofuran-5-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propan-1-amine (1R)-1-(2,3-dihydrobenzofuran-5-…

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) 2.48 8.04 -36.9 2 3 1 29 289.443 6 ↓
Mid Mid (pH 6-8) 2.48 8.58 -34.89 2 3 1 26 289.443 6 ↓
Lo Low (pH 4.5-6) 2.48 9.82 -117.11 3 3 2 30 290.451 6 ↓

Parameters Provided:

ring.id = 300706
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 = 300706 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=300706&filter.purchasability=annotated

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