UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42684200
42684200
32915228
32915228

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-ethyl-pyrrolidin-3-amine (3S)-3-(aminomethyl)-1-benzyl-N-…

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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) 1.51 6.42 -122.89 4 3 2 35 275.44 6 ↓
Hi High (pH 8-9.5) 1.51 6.21 -35.53 3 3 1 34 274.432 6 ↓
Mid Mid (pH 6-8) 1.51 3.67 -2.03 2 3 0 32 273.424 6 ↓

Analogs

42684200
42684200
32915228
32915228

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-ethyl-pyrrolidin-3-amine (3R)-3-(aminomethyl)-1-benzyl-N-…

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) 1.51 6.76 -108.19 4 3 2 35 275.44 6 ↓
Hi High (pH 8-9.5) 1.51 6.05 -34.13 3 3 1 34 274.432 6 ↓
Mid Mid (pH 6-8) 1.51 4.56 -1.64 2 3 0 32 273.424 6 ↓

Analogs

42684200
42684200
32915228
32915228

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-methyl-pyrrolidin-3-amine (3S)-3-(aminomethyl)-1-benzyl-N-…

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) 1.13 5.52 -125.02 4 3 2 35 261.413 5 ↓
Hi High (pH 8-9.5) 1.13 5.2 -31.43 3 3 1 34 260.405 5 ↓
Mid Mid (pH 6-8) 1.13 3.19 -45.38 3 3 1 34 260.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-methyl-pyrrolidin-3-amine (3R)-3-(aminomethyl)-1-benzyl-N-…

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) 1.13 5.75 -111.77 4 3 2 35 261.413 5 ↓
Hi High (pH 8-9.5) 1.13 5.51 -35.99 3 3 1 34 260.405 5 ↓
Mid Mid (pH 6-8) 1.13 3.31 -41.59 3 3 1 34 260.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-propyl-pyrrolidin-3-amine (3S)-3-(aminomethyl)-1-benzyl-N-…

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) 2.01 6.9 -127.6 4 3 2 35 289.467 7 ↓
Hi High (pH 8-9.5) 2.01 6.94 -35.72 3 3 1 34 288.459 7 ↓
Mid Mid (pH 6-8) 2.01 4.47 -2.33 2 3 0 32 287.451 7 ↓

Analogs

42684200
42684200
32915228
32915228

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-propyl-pyrrolidin-3-amine (3R)-3-(aminomethyl)-1-benzyl-N-…

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) 2.01 7.45 -109 4 3 2 35 289.467 7 ↓
Hi High (pH 8-9.5) 2.01 6.54 -35.8 3 3 1 34 288.459 7 ↓
Mid Mid (pH 6-8) 2.01 7.55 -120.94 4 3 2 35 289.467 7 ↓

Analogs

43430387
43430387
43430388
43430388
43430389
43430389
43430390
43430390

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-benzyl-3-(cyclopropylamino)pyrrolidine-3-carboxylic (3R)-1-benzyl-3-(cyclopropylamin…

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) -0.65 8.36 -73.49 3 4 1 61 261.345 5 ↓
Mid Mid (pH 6-8) -0.65 7.3 -45.79 2 4 0 57 260.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-benzyl-3-(cyclopropylamino)pyrrolidine-3-carboxylic (3S)-1-benzyl-3-(cyclopropylamin…

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) -0.65 8.37 -77.97 3 4 1 61 261.345 5 ↓
Mid Mid (pH 6-8) -0.65 7.3 -42.04 2 4 0 57 260.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-benzyl-3-(cyclopropylamino)pyrrolidin-3-yl]methanol [(3R)-1-benzyl-3-(cyclopropylami…

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) 1.45 4.52 -38.15 3 3 1 37 247.362 5 ↓
Lo Low (pH 4.5-6) 1.45 5.3 -107.45 4 3 2 41 248.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-benzyl-3-(cyclopropylamino)pyrrolidin-3-yl]methanol [(3S)-1-benzyl-3-(cyclopropylami…

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) 1.45 4.08 -38.74 3 3 1 37 247.362 5 ↓
Lo Low (pH 4.5-6) 1.45 5.26 -108.62 4 3 2 41 248.37 5 ↓

Parameters Provided:

ring.id = 137882
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 = 137882 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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