Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_h1fg5939t50qpc08kpnvriigf3, 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: (1S)-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(1-methylbenzimidazol-2-…

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) 1.86 6.69 -40.49 2 4 1 44 260.361 4 ↓
Mid Mid (pH 6-8) 1.86 5.45 -8.24 1 4 0 39 259.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(1-methylbenzimidazol-2-…

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) 1.86 6.42 -43.32 2 4 1 44 260.361 4 ↓
Mid Mid (pH 6-8) 1.86 5.22 -9.55 1 4 0 39 259.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(1-methylbenzimidazol-2-…

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) 1.86 6.45 -41.15 2 4 1 44 260.361 4 ↓
Mid Mid (pH 6-8) 1.86 5.2 -9.2 1 4 0 39 259.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(1-methylbenzimidazol-2-…

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) 1.86 6.67 -43.44 2 4 1 44 260.361 4 ↓
Mid Mid (pH 6-8) 1.86 5.78 -9.17 1 4 0 39 259.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3H-benzimidazol-5-amine 2-[[methyl-[[(2S)-tetrahydrofura…

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) 0.76 1.85 -9.05 3 5 0 67 260.341 4 ↓
Mid Mid (pH 6-8) 0.76 2.84 -25.43 4 5 1 68 261.349 4 ↓
Lo Low (pH 4.5-6) 0.76 4.18 -37.84 4 5 1 68 261.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3H-benzimidazol-5-amine 2-[[methyl-[[(2R)-tetrahydrofura…

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) 0.76 1.81 -9.36 3 5 0 67 260.341 4 ↓
Mid Mid (pH 6-8) 0.76 2.47 -24.6 4 5 1 68 261.349 4 ↓
Lo Low (pH 4.5-6) 0.76 4.2 -39.33 4 5 1 68 261.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3H-benzimidazol-5-amine 2-[[ethyl-[[(2S)-tetrahydrofuran…

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) 1.14 2.26 -11.01 3 5 0 67 274.368 5 ↓
Mid Mid (pH 6-8) 1.14 3.3 -24.84 4 5 1 68 275.376 5 ↓
Lo Low (pH 4.5-6) 1.14 4.92 -36.94 4 5 1 68 275.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-3H-benzimidazol-5-amine 2-[[ethyl-[[(2R)-tetrahydrofuran…

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) 1.14 2.41 -8.88 3 5 0 67 274.368 5 ↓
Mid Mid (pH 6-8) 1.14 3.32 -25.41 4 5 1 68 275.376 5 ↓
Lo Low (pH 4.5-6) 1.14 4.61 -37.48 4 5 1 68 275.376 5 ↓

Parameters Provided:

ring.id = 438219
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 = 438219 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=438219&filter.purchasability=annotated

Embed Link to Results