UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone [4-[(2-methylthiazol-4-yl)methyl…

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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) 0.01 2.77 -40.64 2 5 1 53 295.432 3 ↓
Mid Mid (pH 6-8) 0.01 4.99 -95.7 3 5 2 54 296.44 3 ↓

Analogs

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Popular Name: [4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone [4-[(2-methylthiazol-4-yl)methyl…

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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) 0.01 3.1 -40.77 2 5 1 53 295.432 3 ↓
Mid Mid (pH 6-8) 0.01 5.33 -96.3 3 5 2 54 296.44 3 ↓

Analogs

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Popular Name: [(2S,4S)-4-hydroxypyrrolidin-2-yl]-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]methanone [(2S,4S)-4-hydroxypyrrolidin-2-y…

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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 -0.27 -46.24 3 6 1 73 311.431 3 ↓
Mid Mid (pH 6-8) -0.90 1.96 -100.59 4 6 2 74 312.439 3 ↓

Analogs

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Popular Name: [(2R,4S)-4-hydroxypyrrolidin-2-yl]-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]methanone [(2R,4S)-4-hydroxypyrrolidin-2-y…

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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 -0.22 -42.79 3 6 1 73 311.431 3 ↓
Mid Mid (pH 6-8) -0.90 2.02 -98.27 4 6 2 74 312.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]methanone [(2S,4R)-4-hydroxypyrrolidin-2-y…

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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 -0.46 -41.71 3 6 1 73 311.431 3 ↓
Mid Mid (pH 6-8) -0.90 1.76 -96.2 4 6 2 74 312.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]methanone [(2R,4R)-4-hydroxypyrrolidin-2-y…

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) -0.90 -0.18 -45.24 3 6 1 73 311.431 3 ↓
Mid Mid (pH 6-8) -0.90 2.06 -101.96 4 6 2 74 312.439 3 ↓

Parameters Provided:

ring.id = 307446
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 = 307446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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