UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017261
35017261
35017263
35017263
35017265
35017265

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Popular Name: (1R,5R,6R)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S)-2-methyl-1-(2…

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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) 4.21 9 -32.75 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 4.21 8.99 -1.13 1 1 0 12 247.407 4 ↓

Analogs

35017263
35017263
35017265
35017265
35017259
35017259

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Popular Name: (1R,5R,6R)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R)-2-methyl-1-(2…

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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) 4.21 9.2 -32.56 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 4.21 8.29 -1.68 1 1 0 12 247.407 4 ↓

Analogs

35017265
35017265
35017259
35017259
35017261
35017261

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1S)-2-methyl-1-(2-thienyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1S)-2-methyl-1-(2…

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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) 4.21 8.92 -34.66 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 4.21 7.49 -1.7 1 1 0 12 247.407 4 ↓

Analogs

35017259
35017259
35017261
35017261
35017263
35017263

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1R)-2-methyl-1-(2-thienyl)propyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1R)-2-methyl-1-(2…

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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) 4.21 9.22 -33.64 2 1 1 17 248.415 4 ↓
Hi High (pH 8-9.5) 4.21 7.83 -2.55 1 1 0 12 247.407 4 ↓

Analogs

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Popular Name: (1R,5R,6R)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S)-1-(5-chloro-2…

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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) 4.27 8.59 -37.02 2 1 1 17 254.806 3 ↓
Hi High (pH 8-9.5) 4.27 7.98 -1.51 1 1 0 12 253.798 3 ↓

Analogs

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Popular Name: (1R,5R,6R)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R)-1-(5-chloro-2…

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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) 4.27 8.69 -36.49 2 1 1 17 254.806 3 ↓
Hi High (pH 8-9.5) 4.27 7.98 -1.88 1 1 0 12 253.798 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1S)-1-(5-chloro-2-thienyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1S)-1-(5-chloro-2…

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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) 4.27 8.44 -38.54 2 1 1 17 254.806 3 ↓
Hi High (pH 8-9.5) 4.27 7.15 -1.92 1 1 0 12 253.798 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1R)-1-(5-chloro-2-thienyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[(1R)-1-(5-chloro-2…

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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) 4.27 8.29 -38.89 2 1 1 17 254.806 3 ↓
Hi High (pH 8-9.5) 4.27 7.19 -2.44 1 1 0 12 253.798 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.91 8.95 -29.3 2 3 1 43 278.397 6 ↓
Mid Mid (pH 6-8) 2.91 8.44 -4.34 1 3 0 38 277.389 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.91 8.73 -29.68 2 3 1 43 278.397 6 ↓
Mid Mid (pH 6-8) 2.91 8.23 -3.99 1 3 0 38 277.389 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.91 8.41 -32.07 2 3 1 43 278.397 6 ↓
Mid Mid (pH 6-8) 2.91 7.66 -5.05 1 3 0 38 277.389 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.91 8.68 -31.14 2 3 1 43 278.397 6 ↓
Mid Mid (pH 6-8) 2.91 7.42 -3.93 1 3 0 38 277.389 6 ↓

Analogs

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Popular Name: (3R)-3-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(1R,5R,6R)-6-bicyclo[3.…

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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) 2.61 8.53 -40.4 2 3 0 57 263.362 5 ↓
Hi High (pH 8-9.5) 2.61 7.87 -43.95 1 3 -1 52 262.354 5 ↓

Analogs

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Popular Name: (3S)-3-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(1R,5R,6R)-6-bicyclo[3.…

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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) 2.61 8.88 -28.48 2 3 0 57 263.362 5 ↓
Hi High (pH 8-9.5) 2.61 7.85 -44.66 1 3 -1 52 262.354 5 ↓

Analogs

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Popular Name: (3R)-3-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(1R,5R,6S)-6-bicyclo[3.…

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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) 2.61 8.59 -28 2 3 0 57 263.362 5 ↓
Hi High (pH 8-9.5) 2.61 7.05 -44.44 1 3 -1 52 262.354 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(1R,5R,6S)-6-bicyclo[3.…

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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) 2.61 8.3 -43.55 2 3 0 57 263.362 5 ↓
Hi High (pH 8-9.5) 2.61 7.01 -45.14 1 3 -1 52 262.354 5 ↓

Parameters Provided:

ring.id = 14934
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 = 14934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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