UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-thienylmethyl)isoindolin-5-amine 2-(3-thienylmethyl)isoindolin-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) 1.37 6.37 -36.3 3 2 1 30 231.344 2 ↓
Hi High (pH 8-9.5) 1.37 3.82 -4.09 2 2 0 29 230.336 2 ↓

Analogs

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Popular Name: 2-(3-thienylmethyl)isoindolin-4-amine 2-(3-thienylmethyl)isoindolin-4-…

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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) 1.75 6.36 -36.54 3 2 1 30 231.344 2 ↓
Mid Mid (pH 6-8) 1.75 3.81 -4.05 2 2 0 29 230.336 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(3-thienyl)ethyl]isoindolin-4-amine 2-[(1S)-1-(3-thienyl)ethyl]isoin…

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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) 2.31 7.18 -34.77 3 2 1 30 245.371 2 ↓
Hi High (pH 8-9.5) 2.31 4.81 -3.76 2 2 0 29 244.363 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(3-thienyl)ethyl]isoindolin-4-amine 2-[(1R)-1-(3-thienyl)ethyl]isoin…

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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) 2.31 7.18 -34.76 3 2 1 30 245.371 2 ↓
Hi High (pH 8-9.5) 2.31 4.81 -3.75 2 2 0 29 244.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(3-thienyl)ethyl]isoindolin-5-amine 2-[(1S)-1-(3-thienyl)ethyl]isoin…

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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) 1.93 7.19 -34.47 3 2 1 30 245.371 2 ↓
Hi High (pH 8-9.5) 1.93 4.82 -3.81 2 2 0 29 244.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-thienyl)ethyl]isoindolin-5-amine 2-[(1R)-1-(3-thienyl)ethyl]isoin…

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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) 1.93 7.17 -34.34 3 2 1 30 245.371 2 ↓
Hi High (pH 8-9.5) 1.93 4.75 -3.79 2 2 0 29 244.363 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]isoindolin-4-amine 2-[(1R)-1-(2,5-dimethyl-3-thieny…

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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) 2.75 8.6 -34.18 3 2 1 30 273.425 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]isoindolin-4-amine 2-[(1S)-1-(2,5-dimethyl-3-thieny…

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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) 2.75 8.62 -34.39 3 2 1 30 273.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]isoindolin-5-amine 2-[(1R)-1-(2,5-dimethyl-3-thieny…

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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) 2.37 8.61 -33.92 3 2 1 30 273.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]isoindolin-5-amine 2-[(1S)-1-(2,5-dimethyl-3-thieny…

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) 2.37 8.55 -34.46 3 2 1 30 273.425 2 ↓

Parameters Provided:

ring.id = 115809
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 = 115809 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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