UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1R)-1-methylpropyl]-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazine 1-[(1R)-1-methylpropyl]-4-[2-[(2…

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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) 1.89 5.72 -81.59 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.89 3.77 -35.26 2 3 1 23 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazine 1-[(1S)-1-methylpropyl]-4-[2-[(2…

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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) 1.89 5.72 -81.63 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.89 3.82 -35.21 2 3 1 23 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-methylpropyl]-4-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperazine 1-[(1R)-1-methylpropyl]-4-[2-[(2…

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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) 1.89 5.81 -83.75 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.89 3.86 -35.4 2 3 1 23 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperazine 1-[(1S)-1-methylpropyl]-4-[2-[(2…

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) 1.89 5.81 -84 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.89 3.91 -35.43 2 3 1 23 240.415 5 ↓

Analogs

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Popular Name: 1-isobutyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazine 1-isobutyl-4-[2-[(2S)-pyrrolidin…

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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) 1.80 6.05 -83.38 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.80 4.08 -35.5 2 3 1 23 240.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-4-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperazine 1-isobutyl-4-[2-[(2R)-pyrrolidin…

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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) 1.80 6.14 -85.55 3 3 2 24 241.423 5 ↓
Hi High (pH 8-9.5) 1.80 4.17 -35.77 2 3 1 23 240.415 5 ↓

Analogs

53651380
53651380
39114209
39114209
37241731
37241731
37241733
37241733

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Popular Name: 1-tert-butyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperazine 1-tert-butyl-4-[2-[(2S)-pyrrolid…

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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) 1.87 5.35 -80.72 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.87 3.21 -35.41 2 3 1 23 240.415 4 ↓

Analogs

53651380
53651380
39114209
39114209
37241731
37241731
37241733
37241733

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[2-[(2R)-pyrrolidin-2-yl]ethyl]piperazine 1-tert-butyl-4-[2-[(2R)-pyrrolid…

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) 1.87 5.44 -83.22 3 3 2 24 241.423 4 ↓
Hi High (pH 8-9.5) 1.87 3.3 -35.54 2 3 1 23 240.415 4 ↓

Parameters Provided:

ring.id = 395170
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 = 395170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=395170&filter.purchasability=annotated

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