Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_pj951d8lgcu6ld66m5cvafs2t1, 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,2R)-2-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1R)-1-(2,5-dimethyl…

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) 4.15 9.51 -42.13 2 2 1 40 277.457 3 ↓
Hi High (pH 8-9.5) 4.15 8.79 -8.08 1 2 0 36 276.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(1S)-1-(2,5-dimethyl…

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) 4.15 9.43 -42.62 2 2 1 40 277.457 3 ↓
Hi High (pH 8-9.5) 4.15 8.56 -5.82 1 2 0 36 276.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1R)-1-(2,5-dimethyl…

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) 4.15 9.43 -36.84 2 2 1 40 277.457 3 ↓
Hi High (pH 8-9.5) 4.15 9.11 -6.74 1 2 0 36 276.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(1S)-1-(2,5-dimethyl…

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) 4.15 9.63 -38.46 2 2 1 40 277.457 3 ↓
Hi High (pH 8-9.5) 4.15 9.04 -6.77 1 2 0 36 276.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(3-thienyl)ethyl]amino]cycloheptanol (1S,2R)-2-[[(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) 2.90 4.63 -34.26 3 2 1 37 240.392 3 ↓
Hi High (pH 8-9.5) 2.90 3.55 -2.84 2 2 0 32 239.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(3-thienyl)ethyl]amino]cycloheptanol (1S,2R)-2-[[(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) 2.90 4.55 -34 3 2 1 37 240.392 3 ↓
Hi High (pH 8-9.5) 2.90 3.63 -3.4 2 2 0 32 239.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(3-thienyl)ethyl]amino]cycloheptanol (1S,2S)-2-[[(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) 2.90 4.71 -32.36 3 2 1 37 240.392 3 ↓
Hi High (pH 8-9.5) 2.90 3.78 -2.66 2 2 0 32 239.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(3-thienyl)ethyl]amino]cycloheptanol (1S,2S)-2-[[(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) 2.90 4.71 -32.45 3 2 1 37 240.392 3 ↓
Hi High (pH 8-9.5) 2.90 3.87 -3 2 2 0 32 239.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1S)-1-(3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(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) 3.70 7.78 -42.7 2 2 1 40 249.403 3 ↓
Hi High (pH 8-9.5) 3.70 6.99 -5.42 1 2 0 36 248.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(1R)-1-(3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(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) 3.70 7.89 -42.63 2 2 1 40 249.403 3 ↓
Hi High (pH 8-9.5) 3.70 7.09 -7.37 1 2 0 36 248.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1S)-1-(3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(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) 3.70 7.98 -38.38 2 2 1 40 249.403 3 ↓
Hi High (pH 8-9.5) 3.70 7.35 -5.56 1 2 0 36 248.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(1R)-1-(3-thienyl)ethyl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(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) 3.70 7.97 -37.21 2 2 1 40 249.403 3 ↓
Hi High (pH 8-9.5) 3.70 7.43 -6.07 1 2 0 36 248.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cycloheptylamino)-2-(3-thienyl)ethanol (2S)-2-(cycloheptylamino)-2-(3-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) 3.05 4.5 -35.59 3 2 1 37 240.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cycloheptylamino)-2-(3-thienyl)ethanol (2R)-2-(cycloheptylamino)-2-(3-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) 3.05 4.52 -35.59 3 2 1 37 240.392 4 ↓

Parameters Provided:

ring.id = 156232
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 = 156232 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156232&filter.purchasability=annotated

Embed Link to Results