UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-4-methyl-piperidine-4-carboxylic 1-[[(2R)-1-ethylpyrrolidin-2-yl]…

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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) 1.60 7.68 -69.09 2 6 0 77 297.399 4 ↓

Analogs

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Popular Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-4-methyl-piperidine-4-carboxylic 1-[[(2S)-1-ethylpyrrolidin-2-yl]…

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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) 1.60 6.87 -68.87 2 6 0 77 297.399 4 ↓

Analogs

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Popular Name: (3R)-1-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[[(2R)-1-ethylpyrrolidin-…

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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) 1.60 8.16 -75.73 2 6 0 77 297.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-3-methyl-piperidine-3-carboxylic (3R)-1-[[(2S)-1-ethylpyrrolidin-…

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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) 1.60 8.18 -76.89 2 6 0 77 297.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]piperidine-2-carboxylic (2R)-1-[[(2R)-1-ethylpyrrolidin-…

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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) 0.03 8.29 -76.24 2 6 0 77 283.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]piperidine-2-carboxylic (2R)-1-[[(2S)-1-ethylpyrrolidin-…

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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) 0.03 8.31 -77 2 6 0 77 283.372 4 ↓

Analogs

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Popular Name: 2-[(2R)-1-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-piperidyl]acetic 2-[(2R)-1-[[(2R)-1-ethylpyrrolid…

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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) 1.75 8.97 -72.46 2 6 0 77 297.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]-2-piperidyl]acetic 2-[(2R)-1-[[(2S)-1-ethylpyrrolid…

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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) 1.75 8.98 -76.13 2 6 0 77 297.399 5 ↓

Analogs

44681020
44681020
44681022
44681022

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]piperidine-4-carboxylic 1-[[(2R)-1-ethylpyrrolidin-2-yl]…

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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) 1.36 7.41 -67.53 2 6 0 77 283.372 4 ↓

Analogs

44681020
44681020
44681022
44681022

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]piperidine-4-carboxylic 1-[[(2S)-1-ethylpyrrolidin-2-yl]…

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) 1.36 6.6 -67.55 2 6 0 77 283.372 4 ↓

Analogs

42794369
42794369
42794374
42794374
44681011
44681011
44681013
44681013
44681015
44681015

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(2R)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]piperidine-3-carboxylic (3S)-1-[[(2R)-1-ethylpyrrolidin-…

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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) 1.36 7.46 -52.58 2 6 0 77 283.372 4 ↓

Analogs

42794369
42794369
42794374
42794374
44681011
44681011
44681013
44681013
44681015
44681015

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methylcarbamoyl]piperidine-3-carboxylic (3S)-1-[[(2S)-1-ethylpyrrolidin-…

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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) 1.36 7.48 -75.46 2 6 0 77 283.372 4 ↓

Parameters Provided:

ring.id = 288295
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 = 288295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=288295&filter.purchasability=annotated

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