UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44514207
44514207
44514209
44514209
44518809
44518809
44518810
44518810
44518811
44518811

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Popular Name: N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-3-[(2S)-2-methyl-1-piperidyl]propan-1-amine N-[(1R)-1-(1-ethyl-4-piperidyl)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) 3.15 10.89 -174.27 4 3 3 25 298.539 7 ↓
Mid Mid (pH 6-8) 3.15 8.77 -96.01 3 3 2 24 297.531 7 ↓
Mid Mid (pH 6-8) 3.15 9.88 -73.55 3 3 2 21 297.531 7 ↓

Analogs

44514207
44514207
44514209
44514209
44518809
44518809
44518810
44518810
44518811
44518811

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-3-[(2S)-2-methyl-1-piperidyl]propan-1-amine N-[(1S)-1-(1-ethyl-4-piperidyl)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) 3.15 10.8 -173.56 4 3 3 25 298.539 7 ↓
Mid Mid (pH 6-8) 3.15 8.67 -95.75 3 3 2 24 297.531 7 ↓
Mid Mid (pH 6-8) 3.15 9.74 -73.65 3 3 2 21 297.531 7 ↓

Analogs

44514207
44514207
44514209
44514209
44518809
44518809
44518810
44518810
44518811
44518811

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-methyl-1-piperidyl]-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]propan-1-amine 3-[(2R)-2-methyl-1-piperidyl]-N-…

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) 2.77 10.14 -172.69 4 3 3 25 284.512 6 ↓
Mid Mid (pH 6-8) 2.77 9.06 -73.72 3 3 2 21 283.504 6 ↓
Mid Mid (pH 6-8) 2.77 8.03 -95.39 3 3 2 24 283.504 6 ↓

Analogs

44514207
44514207
44514209
44514209
44518809
44518809
44518810
44518810
44518811
44518811

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-methyl-1-piperidyl]-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]propan-1-amine 3-[(2S)-2-methyl-1-piperidyl]-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) 2.77 10.23 -173.17 4 3 3 25 284.512 6 ↓
Mid Mid (pH 6-8) 2.77 9.23 -73.96 3 3 2 21 283.504 6 ↓
Mid Mid (pH 6-8) 2.77 8.13 -95.65 3 3 2 24 283.504 6 ↓

Analogs

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Popular Name: 3-(1-piperidyl)-N-[(1R)-1-(1-propyl-4-piperidyl)ethyl]propan-1-amine 3-(1-piperidyl)-N-[(1R)-1-(1-pro…

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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) 3.32 11.15 -176.3 4 3 3 25 298.539 8 ↓
Mid Mid (pH 6-8) 3.32 10.15 -75.68 3 3 2 21 297.531 8 ↓
Mid Mid (pH 6-8) 3.32 8.93 -97.08 3 3 2 24 297.531 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-piperidyl)-N-[(1S)-1-(1-propyl-4-piperidyl)ethyl]propan-1-amine 3-(1-piperidyl)-N-[(1S)-1-(1-pro…

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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) 3.32 11.05 -175.67 4 3 3 25 298.539 8 ↓
Mid Mid (pH 6-8) 3.32 10 -76.03 3 3 2 21 297.531 8 ↓
Mid Mid (pH 6-8) 3.32 8.83 -96.98 3 3 2 24 297.531 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-3-(1-piperidyl)propan-1-amine N-[(1R)-1-(1-ethyl-4-piperidyl)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) 2.82 10.4 -174.39 4 3 3 25 284.512 7 ↓
Mid Mid (pH 6-8) 2.82 9.4 -74.82 3 3 2 21 283.504 7 ↓
Mid Mid (pH 6-8) 2.82 8.18 -95.64 3 3 2 24 283.504 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-3-(1-piperidyl)propan-1-amine N-[(1S)-1-(1-ethyl-4-piperidyl)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) 2.82 10.31 -173.98 4 3 3 25 284.512 7 ↓
Mid Mid (pH 6-8) 2.82 9.25 -75.13 3 3 2 21 283.504 7 ↓
Mid Mid (pH 6-8) 2.82 8.09 -95.47 3 3 2 24 283.504 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-3-(1-piperidyl)propan-1-amine N-[(1S)-1-(1-methyl-4-piperidyl)…

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) 2.44 9.76 -173.89 4 3 3 25 270.485 6 ↓
Mid Mid (pH 6-8) 2.44 8.55 -77.77 3 3 2 21 269.477 6 ↓
Mid Mid (pH 6-8) 2.44 7.53 -95.64 3 3 2 24 269.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-3-(1-piperidyl)propan-1-amine N-[(1R)-1-(1-methyl-4-piperidyl)…

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) 2.44 9.76 -173.69 4 3 3 25 270.485 6 ↓
Mid Mid (pH 6-8) 2.44 8.75 -75.39 3 3 2 21 269.477 6 ↓
Mid Mid (pH 6-8) 2.44 7.52 -95.41 3 3 2 24 269.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-3-(4-methyl-1-piperidyl)propan-1-amine N-[(1R)-1-(1-ethyl-4-piperidyl)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) 3.06 11.02 -176.58 4 3 3 25 298.539 7 ↓
Hi High (pH 8-9.5) 3.06 8.77 -96.01 3 3 2 24 297.531 7 ↓
Mid Mid (pH 6-8) 3.06 10.02 -75.88 3 3 2 21 297.531 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-3-(4-methyl-1-piperidyl)propan-1-amine N-[(1S)-1-(1-ethyl-4-piperidyl)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) 3.06 10.92 -175.78 4 3 3 25 298.539 7 ↓
Hi High (pH 8-9.5) 3.06 8.68 -95.55 3 3 2 24 297.531 7 ↓
Mid Mid (pH 6-8) 3.06 9.88 -76.19 3 3 2 21 297.531 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methyl-1-piperidyl)-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]propan-1-amine 3-(4-methyl-1-piperidyl)-N-[(1S)…

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) 2.68 10.27 -174.93 4 3 3 25 284.512 6 ↓
Hi High (pH 8-9.5) 2.68 8.04 -95.34 3 3 2 24 283.504 6 ↓
Mid Mid (pH 6-8) 2.68 9.19 -76.11 3 3 2 21 283.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methyl-1-piperidyl)-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]propan-1-amine 3-(4-methyl-1-piperidyl)-N-[(1R)…

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) 2.68 10.36 -175.49 4 3 3 25 284.512 6 ↓
Hi High (pH 8-9.5) 2.68 8.13 -95.51 3 3 2 24 283.504 6 ↓
Mid Mid (pH 6-8) 2.68 9.16 -78.62 3 3 2 21 283.504 6 ↓

Parameters Provided:

ring.id = 547743
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 = 547743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=547743&filter.purchasability=annotated

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