UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl] [2-[[(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) 2.12 7.99 -25.69 1 8 0 116 443.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl] [2-[[(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) 2.12 8.01 -25.72 1 8 0 116 443.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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) 2.12 7.99 -24.74 1 8 0 116 443.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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) 2.12 8 -25.67 1 8 0 116 443.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-3-yl]…

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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) 2.36 9.8 -24.46 0 8 0 107 457.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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) 2.36 9.81 -24.45 0 8 0 107 457.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-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) 2.36 9.81 -24.56 0 8 0 107 457.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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) 2.36 9.81 -24.45 0 8 0 107 457.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-3-yl]…

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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) 2.74 10.66 -23.29 0 8 0 107 471.531 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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) 2.74 10.69 -24.9 0 8 0 107 471.531 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-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) 2.74 10.68 -23.27 0 8 0 107 471.531 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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) 2.74 10.69 -25.03 0 8 0 107 471.531 7 ↓

Parameters Provided:

ring.id = 93775
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 = 93775 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93775&filter.purchasability=annotated

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