UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine N-[(1S)-1-(3-thienyl)ethyl]-1,3-…

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) 3.90 7.78 -7.02 1 2 0 25 260.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine N-[(1R)-1-(3-thienyl)ethyl]-1,3-…

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) 3.90 7.78 -7.02 1 2 0 25 260.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-thienyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine N-[(1S)-1-(3-thienyl)ethyl]-5-(t…

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) 4.77 8.66 -6.53 1 2 0 25 328.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-thienyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine N-[(1R)-1-(3-thienyl)ethyl]-5-(t…

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) 4.77 8.66 -6.49 1 2 0 25 328.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[(1S)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-methyl-N-[(1S)-1-(3-thienyl)et…

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) 4.32 8.33 -7.29 1 2 0 25 274.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-N-[(1R)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-methyl-N-[(1R)-1-(3-thienyl)et…

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) 4.32 8.33 -7.3 1 2 0 25 274.414 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(1S)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 7-chloro-N-[(1S)-1-(3-thienyl)et…

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) 4.53 8.28 -6.6 1 2 0 25 294.832 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-N-[(1R)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 7-chloro-N-[(1R)-1-(3-thienyl)et…

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) 4.53 8.28 -6.61 1 2 0 25 294.832 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-N-[(1S)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-fluoro-N-[(1S)-1-(3-thienyl)et…

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) 4.04 7.84 -6.39 1 2 0 25 278.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-N-[(1R)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-fluoro-N-[(1R)-1-(3-thienyl)et…

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) 4.04 7.84 -6.41 1 2 0 25 278.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1S)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-chloro-N-[(1S)-1-(3-thienyl)et…

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) 4.55 8.28 -5.94 1 2 0 25 294.832 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N-[(1R)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-chloro-N-[(1R)-1-(3-thienyl)et…

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) 4.55 8.28 -5.94 1 2 0 25 294.832 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1S)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-bromo-N-[(1S)-1-(3-thienyl)eth…

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) 4.68 8.38 -5.83 1 2 0 25 339.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(1R)-1-(3-thienyl)ethyl]-1,3-benzothiazol-2-amine 5-bromo-N-[(1R)-1-(3-thienyl)eth…

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) 4.68 8.38 -5.84 1 2 0 25 339.283 3 ↓

Parameters Provided:

ring.id = 212027
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 = 212027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=212027&filter.purchasability=annotated

Embed Link to Results