UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) -0.36 4.44 -48.27 2 6 1 60 183.239 2 ↓
Mid Mid (pH 6-8) -0.36 1.82 -9.26 1 6 0 59 182.231 2 ↓

Analogs

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

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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) -0.36 4.45 -48.33 2 6 1 60 183.239 2 ↓
Mid Mid (pH 6-8) -0.36 1.82 -9.65 1 6 0 59 182.231 2 ↓

Analogs

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Popular Name: N-[(3R,4S)-4-methoxypyrrolidin-3-yl]-1-methyl-tetrazol-5-amine N-[(3R,4S)-4-methoxypyrrolidin-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) -0.90 0.15 -8.24 2 7 0 77 198.23 3 ↓
Mid Mid (pH 6-8) -0.90 1.61 -47.94 3 7 1 81 199.238 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S,4S)-4-methoxypyrrolidin-3-yl]-1-methyl-tetrazol-5-amine N-[(3S,4S)-4-methoxypyrrolidin-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) -0.90 -0.28 -9.84 2 7 0 77 198.23 3 ↓
Mid Mid (pH 6-8) -0.90 1.18 -52.16 3 7 1 81 199.238 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.60 2.25 -53.42 3 6 1 72 169.212 2 ↓
Hi High (pH 8-9.5) -0.60 0.81 -9.97 2 6 0 68 168.204 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) -0.60 2.25 -53.4 3 6 1 72 169.212 2 ↓
Hi High (pH 8-9.5) -0.60 0.81 -9.69 2 6 0 68 168.204 2 ↓

Parameters Provided:

ring.id = 312394
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 = 312394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=312394&filter.purchasability=annotated

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