UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N2-[[(3S)-1,1-dioxothiolan-3-yl]methyl]thiophene-2,5-dicarboxamide N2-[[(3S)-1,1-dioxothiolan-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) -0.01 -1.78 -22.43 3 6 0 106 302.377 4 ↓

Analogs

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Popular Name: N2-[[(3R)-1,1-dioxothiolan-3-yl]methyl]thiophene-2,5-dicarboxamide N2-[[(3R)-1,1-dioxothiolan-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) -0.01 -1.79 -23.07 3 6 0 106 302.377 4 ↓

Analogs

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Popular Name: 4-amino-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-thiophene-2-carboxamide 4-amino-N-[[(3S)-1,1-dioxothiola…

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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) 0.56 0.05 -17.5 3 5 0 89 288.394 3 ↓
Lo Low (pH 4.5-6) 0.56 -0.15 -58.13 4 5 1 91 289.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-thiophene-2-carboxamide 4-amino-N-[[(3R)-1,1-dioxothiola…

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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) 0.56 0.04 -17.93 3 5 0 89 288.394 3 ↓
Lo Low (pH 4.5-6) 0.56 -0.17 -58.74 4 5 1 91 289.402 3 ↓

Analogs

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Popular Name: 3-amino-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]thiophene-2-carboxamide 3-amino-N-[[(3S)-1,1-dioxothiola…

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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 -0.62 -17.4 3 5 0 89 274.367 3 ↓
Lo Low (pH 4.5-6) 0.34 -0.78 -49.15 4 5 1 91 275.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]thiophene-2-carboxamide 3-amino-N-[[(3R)-1,1-dioxothiola…

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) 0.34 -0.63 -17.98 3 5 0 89 274.367 3 ↓
Lo Low (pH 4.5-6) 0.34 -0.79 -49.41 4 5 1 91 275.375 3 ↓

Parameters Provided:

ring.id = 426476
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 = 426476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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