UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(3-thienylmethyl)azepane (2S)-2-(3-thienylmethyl)azepane

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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) 2.89 6.54 -35.22 2 1 1 17 196.339 2 ↓

Analogs

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Popular Name: (2R)-2-(3-thienylmethyl)azepane (2R)-2-(3-thienylmethyl)azepane

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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) 2.89 6.46 -34.96 2 1 1 17 196.339 2 ↓

Analogs

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Popular Name: (S)-[(2S)-azepan-2-yl]-(3-thienyl)methanol (S)-[(2S)-azepan-2-yl]-(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) 1.90 3.83 -37.12 3 2 1 37 212.338 2 ↓
Hi High (pH 8-9.5) 1.90 2.64 -2.33 2 2 0 32 211.33 2 ↓

Analogs

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Popular Name: (R)-[(2S)-azepan-2-yl]-(3-thienyl)methanol (R)-[(2S)-azepan-2-yl]-(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) 1.90 3.33 -38.7 3 2 1 37 212.338 2 ↓
Hi High (pH 8-9.5) 1.90 2.28 -2.74 2 2 0 32 211.33 2 ↓

Analogs

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Popular Name: (S)-[(2R)-azepan-2-yl]-(3-thienyl)methanol (S)-[(2R)-azepan-2-yl]-(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) 1.90 3.16 -38.78 3 2 1 37 212.338 2 ↓
Hi High (pH 8-9.5) 1.90 2.25 -2.83 2 2 0 32 211.33 2 ↓

Analogs

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Popular Name: (R)-[(2R)-azepan-2-yl]-(3-thienyl)methanol (R)-[(2R)-azepan-2-yl]-(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) 1.90 3.7 -36.42 3 2 1 37 212.338 2 ↓
Hi High (pH 8-9.5) 1.90 2.82 -2.58 2 2 0 32 211.33 2 ↓

Analogs

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Popular Name: (S)-[(2S)-azepan-2-yl]-(2,5-dimethyl-3-thienyl)methanol (S)-[(2S)-azepan-2-yl]-(2,5-dime…

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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) 2.34 5.29 -36.14 3 2 1 37 240.392 2 ↓
Hi High (pH 8-9.5) 2.34 4.11 -2.56 2 2 0 32 239.384 2 ↓

Analogs

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Popular Name: (R)-[(2S)-azepan-2-yl]-(2,5-dimethyl-3-thienyl)methanol (R)-[(2S)-azepan-2-yl]-(2,5-dime…

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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) 2.34 4.91 -40.01 3 2 1 37 240.392 2 ↓
Hi High (pH 8-9.5) 2.34 4.33 -2.75 2 2 0 32 239.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[(2R)-azepan-2-yl]-(2,5-dimethyl-3-thienyl)methanol (S)-[(2R)-azepan-2-yl]-(2,5-dime…

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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) 2.34 4.81 -40.14 3 2 1 37 240.392 2 ↓
Hi High (pH 8-9.5) 2.34 4.79 -3.44 2 2 0 32 239.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[(2R)-azepan-2-yl]-(2,5-dimethyl-3-thienyl)methanol (R)-[(2R)-azepan-2-yl]-(2,5-dime…

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) 2.34 5.2 -35.56 3 2 1 37 240.392 2 ↓
Hi High (pH 8-9.5) 2.34 4.23 -3.14 2 2 0 32 239.384 2 ↓

Parameters Provided:

ring.id = 477265
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 = 477265 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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