UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-ethyl-tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) 0.60 3.2 -43.6 3 2 1 31 201.359 4 ↓
Lo Low (pH 4.5-6) 0.60 4.53 -115.43 4 2 2 32 202.367 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-ethyl-tetrahydrothiophen-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) 0.60 2.78 -46.57 3 2 1 31 201.359 4 ↓
Lo Low (pH 4.5-6) 0.60 4.37 -121.78 4 2 2 32 202.367 4 ↓

Analogs

19436341
19436341

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Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-methyl-tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) 0.23 2.34 -42.89 3 2 1 31 187.332 3 ↓
Lo Low (pH 4.5-6) 0.23 4.19 -122.3 4 2 2 32 188.34 3 ↓

Analogs

19436341
19436341

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-methyl-tetrahydrothiophen-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) 0.23 2.01 -46.22 3 2 1 31 187.332 3 ↓
Lo Low (pH 4.5-6) 0.23 3.82 -122.8 4 2 2 32 188.34 3 ↓

Analogs

19436341
19436341

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cyclopropyl-N-propyl-tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-N-cycloprop…

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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) 1.11 3.39 -46.39 3 2 1 31 215.386 5 ↓
Mid Mid (pH 6-8) 1.11 5.57 -117.9 4 2 2 32 216.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cyclopropyl-N-propyl-tetrahydrothiophen-3-amine (3R)-3-(aminomethyl)-N-cycloprop…

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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) 1.11 3.48 -46.96 3 2 1 31 215.386 5 ↓
Mid Mid (pH 6-8) 1.11 5.11 -123.43 4 2 2 32 216.394 5 ↓

Analogs

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Popular Name: (3S)-3-(cyclopropylamino)tetrahydrothiophene-3-carboxylic (3S)-3-(cyclopropylamino)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) -1.55 4.71 -29.69 2 3 0 57 187.264 3 ↓

Analogs

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Popular Name: (3R)-3-(cyclopropylamino)tetrahydrothiophene-3-carboxylic (3R)-3-(cyclopropylamino)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) -1.55 4.73 -34.86 2 3 0 57 187.264 3 ↓

Analogs

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Popular Name: [(3S)-3-(cyclopropylamino)tetrahydrothiophen-3-yl]methanol [(3S)-3-(cyclopropylamino)tetrah…

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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) 0.55 1.64 -36.4 3 2 1 37 174.289 3 ↓
Hi High (pH 8-9.5) 0.55 0.56 -4.29 2 2 0 32 173.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(cyclopropylamino)tetrahydrothiophen-3-yl]methanol [(3R)-3-(cyclopropylamino)tetrah…

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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) 0.55 1.58 -39.5 3 2 1 37 174.289 3 ↓
Hi High (pH 8-9.5) 0.55 0.55 -4.07 2 2 0 32 173.281 3 ↓

Parameters Provided:

ring.id = 137905
filter.purchasability = annotated
page.format = targets
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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 = 137905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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