UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-methyl-1-(4,5,6,7-tetrahydrobenzothiophene-2-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(4,5,6,7-tetrahy…

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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) 2.44 8.16 -50.94 0 4 -1 60 292.38 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-(4,5,6,7-tetrahydrobenzothiophene-2-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(4,5,6,7-tetrahy…

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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) 2.44 8.33 -48.67 0 4 -1 60 292.38 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(5R)-5-methyl-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) 2.67 8.76 -51.06 0 4 -1 60 306.407 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]pyrrolidine-3-carboxylic (3R)-3-methyl-1-[(5S)-5-methyl-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) 2.67 8.76 -51.07 0 4 -1 60 306.407 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(5R)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(5R)-5-methyl-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) 2.67 8.9 -48.29 0 4 -1 60 306.407 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(5S)-5-methyl-4,5,6,7-tetrahydrobenzothiophene-2-carbonyl]pyrrolidine-3-carboxylic (3S)-3-methyl-1-[(5S)-5-methyl-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) 2.67 8.89 -48.23 0 4 -1 60 306.407 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-1-(4,5,6,7-tetrahydrobenzothiophene-2-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(4,5,6,7-tetrahyd…

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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) 2.78 8.81 -43.61 0 4 -1 60 306.407 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-1-(4,5,6,7-tetrahydrobenzothiophene-2-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(4,5,6,7-tetrahyd…

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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) 2.78 8.83 -48.08 0 4 -1 60 306.407 3 ↓

Analogs

41777706
41777706
42369533
42369533
42369536
42369536

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Popular Name: [(5R)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-pyrrolidin-1-yl-methanone [(5R)-5-ethyl-4,5,6,7-tetrahydro…

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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) 3.58 8.61 -9.23 0 2 0 20 263.406 2 ↓

Analogs

42369533
42369533
42369536
42369536
41777704
41777704

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Popular Name: [(5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl]-pyrrolidin-1-yl-methanone [(5S)-5-ethyl-4,5,6,7-tetrahydro…

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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) 3.58 8.61 -9.24 0 2 0 20 263.406 2 ↓

Analogs

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Popular Name: 2-[(2R)-1-(4,5,6,7-tetrahydrobenzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(4,5,6,7-tetrahydroben…

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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) 2.36 8.5 -55.05 0 4 -1 60 292.38 3 ↓

Analogs

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Popular Name: 2-[(2S)-1-(4,5,6,7-tetrahydrobenzothiophene-2-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(4,5,6,7-tetrahydroben…

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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) 2.36 8.56 -55.18 0 4 -1 60 292.38 3 ↓

Analogs

42433506
42433506

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Popular Name: [(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone [(2R)-2-(hydroxymethyl)pyrrolidi…

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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) 2.21 6.28 -12.15 1 3 0 41 265.378 2 ↓

Analogs

42433505
42433505

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Popular Name: [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone [(2S)-2-(hydroxymethyl)pyrrolidi…

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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) 2.21 6.28 -12.16 1 3 0 41 265.378 2 ↓

Parameters Provided:

ring.id = 306977
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 = 306977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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