UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(3R)-1,1-dioxothiolan-3-yl]-1…

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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) 0.80 1.02 -16.7 1 5 0 64 243.332 2 ↓
Lo Low (pH 4.5-6) 0.80 1.12 -40.51 2 5 1 65 244.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(3S)-1,1-dioxothiolan-3-yl]-1…

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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) 0.80 0.95 -16.01 1 5 0 64 243.332 2 ↓
Lo Low (pH 4.5-6) 0.80 1.08 -41.07 2 5 1 65 244.34 2 ↓

Analogs

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Popular Name: 2-[4-[[(3R)-1,1-dioxothiolan-3-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(3R)-1,1-dioxothiolan-3-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) -0.91 -2.97 -24.03 3 7 0 107 258.303 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3S)-1,1-dioxothiolan-3-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(3S)-1,1-dioxothiolan-3-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) -0.91 -2.96 -23.51 3 7 0 107 258.303 4 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(3R)-1,1-dioxothiolan-3-yl]-1…

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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) 0.34 -0.17 -14.79 1 6 0 73 259.331 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(3S)-1,1-dioxothiolan-3-yl]-1…

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) 0.34 -0.16 -14.85 1 6 0 73 259.331 5 ↓

Parameters Provided:

ring.id = 320586
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 = 320586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=320586&filter.purchasability=annotated

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