UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44726569
44726569
44726570
44726570

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Popular Name: 7-chloro-N-[(3S)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 7-chloro-N-[(3S)-quinuclidin-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) 3.63 8.33 -39.66 2 3 1 29 294.831 2 ↓

Analogs

44726569
44726569
44726570
44726570

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(3R)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 7-chloro-N-[(3R)-quinuclidin-3-y…

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) 3.63 8.33 -39.64 2 3 1 29 294.831 2 ↓

Analogs

44726567
44726567
44726568
44726568

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Popular Name: 5-bromo-N-[(3S)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-bromo-N-[(3S)-quinuclidin-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) 3.79 8.32 -42.01 2 3 1 29 339.282 2 ↓

Analogs

44726567
44726567
44726568
44726568

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(3R)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-bromo-N-[(3R)-quinuclidin-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) 3.79 8.32 -42.01 2 3 1 29 339.282 2 ↓

Analogs

44726565
44726565
44726566
44726566

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Popular Name: 5-fluoro-N-[(3S)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-fluoro-N-[(3S)-quinuclidin-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) 3.14 7.78 -42.82 2 3 1 29 278.376 2 ↓

Analogs

44726565
44726565
44726566
44726566

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-N-[(3R)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-fluoro-N-[(3R)-quinuclidin-3-y…

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) 3.14 7.78 -42.81 2 3 1 29 278.376 2 ↓

Analogs

44726563
44726563
44726564
44726564

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Popular Name: 5-methyl-N-[(3S)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-methyl-N-[(3S)-quinuclidin-3-y…

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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) 3.43 8.37 -41.22 2 3 1 29 274.413 2 ↓

Analogs

44726563
44726563
44726564
44726564

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[(3R)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-methyl-N-[(3R)-quinuclidin-3-y…

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) 3.43 8.37 -41.23 2 3 1 29 274.413 2 ↓

Analogs

44726562
44726562

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(3S)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-chloro-N-[(3S)-quinuclidin-3-y…

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) 3.66 8.22 -41.99 2 3 1 29 294.831 2 ↓

Analogs

44726562
44726562

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(3R)-quinuclidin-3-yl]-1,3-benzothiazol-2-amine 5-chloro-N-[(3R)-quinuclidin-3-y…

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) 3.66 8.22 -42.01 2 3 1 29 294.831 2 ↓

Parameters Provided:

ring.id = 547379
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 = 547379 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=547379&filter.purchasability=annotated

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