UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-1-methyl-tetrazol-5-amine N-[[(3R)-1-ethylpyrrolidin-3-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) 0.40 5.72 -45.06 2 6 1 60 211.293 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-methyl-tetrazol-5-amine N-[[(3S)-1-ethylpyrrolidin-3-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) 0.40 5.73 -45.64 2 6 1 60 211.293 4 ↓

Analogs

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Popular Name: 1-methyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]tetrazol-5-amine 1-methyl-N-[[(3S)-1-(2,2,2-trifl…

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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) 0.95 3.67 -11.54 1 6 0 59 264.255 5 ↓
Mid Mid (pH 6-8) 0.95 5.99 -51.88 2 6 1 60 265.263 5 ↓

Analogs

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Popular Name: 1-methyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]tetrazol-5-amine 1-methyl-N-[[(3R)-1-(2,2,2-trifl…

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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) 0.95 3.63 -12.53 1 6 0 59 264.255 5 ↓
Mid Mid (pH 6-8) 0.95 5.96 -52.44 2 6 1 60 265.263 5 ↓

Analogs

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Popular Name: 1-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]tetrazol-5-amine 1-methyl-N-[[(3S)-1-methylpyrrol…

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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 4.99 -46.56 2 6 1 60 197.266 3 ↓

Analogs

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Popular Name: 1-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]tetrazol-5-amine 1-methyl-N-[[(3R)-1-methylpyrrol…

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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 5 -46.45 2 6 1 60 197.266 3 ↓

Analogs

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Popular Name: N-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-1-methyl-tetrazol-5-amine N-[[(3R)-1-isopropylpyrrolidin-3…

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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) 0.70 6.21 -44.11 2 6 1 60 225.32 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-1-methyl-tetrazol-5-amine N-[[(3S)-1-isopropylpyrrolidin-3…

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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) 0.70 6.23 -44.56 2 6 1 60 225.32 4 ↓

Parameters Provided:

ring.id = 312298
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 = 312298 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=312298&filter.purchasability=annotated

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