UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (3R)-1-(1,1-dioxothian-4-yl)pyrr…

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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) -0.87 -2.43 -10.52 2 4 0 63 218.322 1 ↓
Lo Low (pH 4.5-6) -0.87 -0.02 -50.62 3 4 1 65 219.33 1 ↓
Lo Low (pH 4.5-6) -0.87 0.26 -136.32 4 4 2 66 220.338 1 ↓

Analogs

44685884
44685884
44685887
44685887

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (3S)-1-(1,1-dioxothian-4-yl)pyrr…

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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) -0.87 -2.44 -10.24 2 4 0 63 218.322 1 ↓
Lo Low (pH 4.5-6) -0.87 -0.03 -48.66 3 4 1 65 219.33 1 ↓
Lo Low (pH 4.5-6) -0.87 0.24 -136.27 4 4 2 66 220.338 1 ↓

Analogs

44685884
44685884
44685887
44685887
44687861
44687861
45651411
45651411
45651413
45651413

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1,1-dioxothian-4-yl)-N-methyl-pyrrolidin-3-amine (3R)-1-(1,1-dioxothian-4-yl)-N-m…

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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) 0.04 -0.33 -50.11 2 4 1 54 233.357 2 ↓

Analogs

44685884
44685884
44685887
44685887
44687861
44687861
45651411
45651411
45651413
45651413

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,1-dioxothian-4-yl)-N-methyl-pyrrolidin-3-amine (3S)-1-(1,1-dioxothian-4-yl)-N-m…

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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) 0.04 -0.34 -51.44 2 4 1 54 233.357 2 ↓

Analogs

44685884
44685884
44685887
44685887
44687861
44687861
45651411
45651411
45651413
45651413

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1,1-dioxothian-4-yl)-N-ethyl-pyrrolidin-3-amine (3R)-1-(1,1-dioxothian-4-yl)-N-e…

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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) 0.41 0.46 -51 2 4 1 54 247.384 3 ↓

Analogs

44685884
44685884
44685887
44685887
44687861
44687861
45651411
45651411
45651413
45651413

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,1-dioxothian-4-yl)-N-ethyl-pyrrolidin-3-amine (3S)-1-(1,1-dioxothian-4-yl)-N-e…

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) 0.41 0.47 -50.64 2 4 1 54 247.384 3 ↓

Analogs

44685884
44685884
44685887
44685887
44687861
44687861
45651411
45651411
45651413
45651413

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1,1-dioxothian-4-yl)-N-propyl-pyrrolidin-3-amine (3R)-1-(1,1-dioxothian-4-yl)-N-p…

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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) 0.92 1.23 -52.08 2 4 1 54 261.411 4 ↓

Analogs

44685884
44685884
44685887
44685887
44687861
44687861
45651411
45651411
45651413
45651413

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1,1-dioxothian-4-yl)-N-propyl-pyrrolidin-3-amine (3S)-1-(1,1-dioxothian-4-yl)-N-p…

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) 0.92 1.26 -51.53 2 4 1 54 261.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-yl]methanamine [(3S)-1-(1,1-dioxothian-4-yl)pyr…

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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) -0.56 -1.49 -54.67 3 4 1 65 233.357 2 ↓
Mid Mid (pH 6-8) -0.56 0.92 -125.7 4 4 2 66 234.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-(1,1-dioxothian-4-yl)pyrrolidin-3-yl]methanamine [(3R)-1-(1,1-dioxothian-4-yl)pyr…

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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) -0.56 -1.46 -55.9 3 4 1 65 233.357 2 ↓
Mid Mid (pH 6-8) -0.56 0.94 -125.69 4 4 2 66 234.365 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1,1-diox…

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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) -0.84 -0.35 -114.09 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.84 -3.54 -10.08 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.84 -2.74 -61.97 3 5 1 68 276.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1,1-diox…

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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) -0.84 -0.22 -124.02 4 5 2 69 277.434 3 ↓
Hi High (pH 8-9.5) -0.84 -3.44 -10.16 2 5 0 67 275.418 3 ↓
Mid Mid (pH 6-8) -0.84 -2.63 -62.11 3 5 1 68 276.426 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[4-(aminomethyl)-1,1-diox…

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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) -0.09 0.71 -114.1 4 5 2 69 305.488 5 ↓
Hi High (pH 8-9.5) -0.09 -1.69 -9.3 2 5 0 67 303.472 5 ↓
Mid Mid (pH 6-8) -0.09 -1.34 -62.28 3 5 1 68 304.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-(aminomethyl)-1,1-dioxo-thian-4-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[4-(aminomethyl)-1,1-diox…

Find On: PubMed — Wikipedia — Google

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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) -0.09 0.7 -122.96 4 5 2 69 305.488 5 ↓
Hi High (pH 8-9.5) -0.09 -2.16 -10.02 2 5 0 67 303.472 5 ↓
Mid Mid (pH 6-8) -0.09 -1.42 -60.84 3 5 1 68 304.48 5 ↓

Parameters Provided:

ring.id = 89724
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 = 89724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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