UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6R,7R)-7-[[(2R)-2-amino-2-(4-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6R,7R)-7-[[(2R)-2-amino-2-(4-fl…

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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) -0.47 5.83 -71.85 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.48 -59.54 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-amino-2-(4-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6S,7R)-7-[[(2R)-2-amino-2-(4-fl…

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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) -0.47 5.6 -73.42 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.25 -59.6 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(4-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6R,7S)-7-[[(2R)-2-amino-2-(4-fl…

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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) -0.47 5.6 -79.16 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.24 -60.71 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-amino-2-(4-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6S,7S)-7-[[(2R)-2-amino-2-(4-fl…

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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) -0.47 5.83 -78.27 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.48 -60.69 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-2-amino-2-(7-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6R,7R)-7-[[(2R)-2-amino-2-(7-fl…

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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) -0.47 6.18 -85.69 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.85 -60.65 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-amino-2-(7-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6S,7R)-7-[[(2R)-2-amino-2-(7-fl…

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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) -0.47 6.03 -87.73 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.7 -60.88 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(7-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6R,7S)-7-[[(2R)-2-amino-2-(7-fl…

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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) -0.47 6.03 -98.63 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.7 -63.94 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-amino-2-(7-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6S,7S)-7-[[(2R)-2-amino-2-(7-fl…

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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) -0.47 6.27 -97.04 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -0.47 5.94 -62.62 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7R)-7-[[(2R)-2-amino-2-(5-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6R,7R)-7-[[(2R)-2-amino-2-(5-fl…

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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) -1.42 6.18 -84.28 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -1.42 5.85 -58.45 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7R)-7-[[(2R)-2-amino-2-(5-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6S,7R)-7-[[(2R)-2-amino-2-(5-fl…

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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) -1.42 6.03 -85.82 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -1.42 5.7 -58.45 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,7S)-7-[[(2R)-2-amino-2-(5-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6R,7S)-7-[[(2R)-2-amino-2-(5-fl…

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) -1.42 6.03 -94.12 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -1.42 5.7 -60.24 3 7 -1 116 420.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,7S)-7-[[(2R)-2-amino-2-(5-fluorobenzothiophen-3-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicy (6S,7S)-7-[[(2R)-2-amino-2-(5-fl…

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) -1.42 6.27 -93.45 4 7 0 117 421.475 4 ↓
Mid Mid (pH 6-8) -1.42 5.94 -59.89 3 7 -1 116 420.467 4 ↓

Parameters Provided:

ring.id = 516059
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 = 516059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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