UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-methyl-piperidine-1-sulfonamide (3S)-N-[(3R)-1,1-dioxothiolan-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) 0.77 1.45 -16.33 0 6 0 75 324.468 4 ↓

Analogs

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Popular Name: (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-methyl-piperidine-1-sulfonamide (3S)-N-[(3S)-1,1-dioxothiolan-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) 0.77 1.2 -17.75 0 6 0 75 324.468 4 ↓

Analogs

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Popular Name: (3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-piperidine-1-sulfonamide (3R)-N-[(3R)-1,1-dioxothiolan-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) 0.15 -0.78 -19.35 1 6 0 84 296.414 3 ↓
Hi High (pH 8-9.5) 0.15 -0.99 -40.9 0 6 -1 86 295.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-piperidine-1-sulfonamide (3S)-N-[(3R)-1,1-dioxothiolan-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) 0.15 -0.84 -19.26 1 6 0 84 296.414 3 ↓
Hi High (pH 8-9.5) 0.15 -0.95 -41.32 0 6 -1 86 295.406 3 ↓

Analogs

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Popular Name: (3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-prop-2-ynyl-piperidine-1-sulfonamide (3R)-N-[(3R)-1,1-dioxothiolan-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) 0.55 1.97 -17.11 0 6 0 75 334.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-N-prop-2-ynyl-piperidine-1-sulfonamide (3S)-N-[(3R)-1,1-dioxothiolan-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) 0.55 2.1 -18.02 0 6 0 75 334.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-piperidine-1-sulfonamide N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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) 0.31 1.2 -15.98 0 6 0 75 320.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-ynyl-piperidine-1-sulfonamide N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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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) 0.31 1.19 -16.92 0 6 0 75 320.436 4 ↓

Parameters Provided:

ring.id = 398832
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 = 398832 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=398832&filter.purchasability=annotated

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