Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_m0mu971qf4cdgp4opid8dl77p6, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(1-methyltetrazol-5-yl)sulfany…

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) 0.04 2.94 -49.02 2 6 1 69 244.344 6 ↓
Hi High (pH 8-9.5) 0.04 1.52 -10.38 1 6 0 65 243.336 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(1-methyltetrazol-5-yl)sulfany…

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) 0.04 2.95 -49.09 2 6 1 69 244.344 6 ↓
Hi High (pH 8-9.5) 0.04 1.61 -9.53 1 6 0 65 243.336 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(1-methyltetrazol-5-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) 0.73 3.66 -47.93 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.73 2.4 -9.81 1 6 0 65 257.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(1-methyltetrazol-5-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) 0.73 3.38 -47.3 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.73 2.19 -9.57 1 6 0 65 257.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(1-methyltetrazol-5-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) 0.73 3.41 -47.61 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.73 2.16 -10.11 1 6 0 65 257.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(1-methyltetrazol-5-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) 0.73 3.64 -47.53 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.73 2.75 -8.93 1 6 0 65 257.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(1-methyltetrazol-5-yl)su…

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) 0.41 3.71 -49.14 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.41 2.28 -10.13 1 6 0 65 257.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(1-methyltetrazol-5-yl)su…

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) 0.41 3.72 -48.9 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.41 2.41 -9.22 1 6 0 65 257.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(1-methyltetrazol-5-yl)su…

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) 0.41 3.73 -49.01 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.41 2.37 -8.85 1 6 0 65 257.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(1-methyltetrazol-5-yl)su…

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) 0.41 3.72 -49.18 2 6 1 69 258.371 6 ↓
Hi High (pH 8-9.5) 0.41 2.51 -8.97 1 6 0 65 257.363 6 ↓

Parameters Provided:

ring.id = 96649
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 = 96649 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=96649&filter.purchasability=annotated

Embed Link to Results