UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19339732
19339732
19339737
19339737

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Popular Name: (3S)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-ethyl-piperidin-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) 1.78 5.41 -40.9 3 3 1 34 288.459 6 ↓
Hi High (pH 8-9.5) 1.78 6.87 -31.31 3 3 1 34 288.459 6 ↓
Mid Mid (pH 6-8) 1.78 6.68 -29.17 3 3 1 34 288.459 6 ↓

Analogs

19339732
19339732
19339737
19339737

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-ethyl-piperidin-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) 1.78 5.51 -38.87 3 3 1 34 288.459 6 ↓
Hi High (pH 8-9.5) 1.78 6.65 -32.57 3 3 1 34 288.459 6 ↓
Mid Mid (pH 6-8) 1.78 7 -111.61 4 3 2 35 289.467 6 ↓

Analogs

19339732
19339732
19339737
19339737

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-methyl-piperidin-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) 1.40 4.59 -39.69 3 3 1 34 274.432 5 ↓
Hi High (pH 8-9.5) 1.40 6.15 -35.26 3 3 1 34 274.432 5 ↓
Mid Mid (pH 6-8) 1.40 6.09 -30.56 3 3 1 34 274.432 5 ↓

Analogs

19339732
19339732
19339737
19339737

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-1-benzyl-N-cyclopropyl-N-methyl-piperidin-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) 1.40 4.78 -40.09 3 3 1 34 274.432 5 ↓
Hi High (pH 8-9.5) 1.40 5.7 -35.31 3 3 1 34 274.432 5 ↓
Mid Mid (pH 6-8) 1.40 6.05 -30.55 3 3 1 34 274.432 5 ↓

Analogs

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Popular Name: (3R)-1-benzyl-3-(cyclopropylamino)piperidine-3-carboxylic (3R)-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) -0.38 7.33 -28.65 2 4 0 60 274.364 5 ↓
Mid Mid (pH 6-8) -0.38 8.31 -46.33 2 4 0 57 274.364 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-benzyl-3-(cyclopropylamino)piperidine-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) -0.38 7.33 -28.65 2 4 0 60 274.364 5 ↓
Mid Mid (pH 6-8) -0.38 8.48 -41.94 2 4 0 57 274.364 5 ↓

Analogs

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Popular Name: (3R)-1-benzyl-3-(cyclopropylamino)piperidine-3-carbonitrile (3R)-1-benzyl-3-(cyclopropylamin…

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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) 2.14 5.49 -8.27 1 3 0 39 255.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-benzyl-3-(cyclopropylamino)piperidine-3-carbonitrile (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) 2.14 5.46 -6.35 1 3 0 39 255.365 4 ↓

Analogs

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Popular Name: [(3R)-1-benzyl-3-(cyclopropylamino)-3-piperidyl]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) 1.72 5.51 -36.89 3 3 1 37 261.389 5 ↓
Mid Mid (pH 6-8) 1.72 6.23 -103.9 4 3 2 41 262.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-benzyl-3-(cyclopropylamino)-3-piperidyl]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) 1.72 5.71 -36.14 3 3 1 37 261.389 5 ↓
Mid Mid (pH 6-8) 1.72 6.23 -103.95 4 3 2 41 262.397 5 ↓

Parameters Provided:

ring.id = 137864
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 = 137864 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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