UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20895757
20895757
20895807
20895807
20895810
20895810

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Popular Name: [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-methoxy-phenyl] [4-[(2S)-5-acetamido-3-acetyl-2H…

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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) 1.07 7.76 -22.53 1 9 0 110 403.416 6 ↓

Analogs

20895807
20895807
20895810
20895810
20895754
20895754

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-methoxy-phenyl] [4-[(2R)-5-acetamido-3-acetyl-2H…

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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) 1.07 7.74 -23.8 1 9 0 110 403.416 6 ↓

Analogs

20895810
20895810
20895754
20895754
20895757
20895757

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxy-phenyl] [4-[(2S)-5-acetamido-3-acetyl-2H…

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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) 1.44 8.64 -22.53 1 9 0 110 417.443 7 ↓

Analogs

20895754
20895754
20895757
20895757
20895807
20895807

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-ethoxy-phenyl] [4-[(2R)-5-acetamido-3-acetyl-2H…

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) 1.44 8.65 -23.79 1 9 0 110 417.443 7 ↓

Analogs

20895828
20895828

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxy-phenyl] [4-[(2S)-5-acetamido-3-acetyl-2H…

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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) 1.87 8.23 -24.46 1 9 0 110 437.861 6 ↓

Analogs

20895825
20895825

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxy-phenyl] [4-[(2R)-5-acetamido-3-acetyl-2H…

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) 1.87 8.23 -24.44 1 9 0 110 437.861 6 ↓

Parameters Provided:

ring.id = 79833
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 = 79833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79833&filter.purchasability=annotated

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