Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_pcsq7mt2vru2m3jdm17gunep77, 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: (4aS,8aS)-2-[[(3S)-3-ethyl-3-piperidyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3S)-3-ethyl-3-pip…

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) 3.41 9.07 -98.28 3 2 2 21 266.473 3 ↓
Hi High (pH 8-9.5) 3.41 7.32 -36.65 2 2 1 20 265.465 3 ↓
Hi High (pH 8-9.5) 3.41 7.76 -33.26 2 2 1 16 265.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3R)-3-ethyl-3-piperidyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3R)-3-ethyl-3-pip…

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) 3.41 8.99 -111.07 3 2 2 21 266.473 3 ↓
Hi High (pH 8-9.5) 3.41 7.67 -33.29 2 2 1 16 265.465 3 ↓
Hi High (pH 8-9.5) 3.41 7.24 -35.72 2 2 1 20 265.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3S)-3-methyl-3-piperidyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3S)-3-methyl-3-pi…

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) 3.08 8.62 -98.55 3 2 2 21 252.446 2 ↓
Hi High (pH 8-9.5) 3.08 7.77 -36.38 2 2 1 20 251.438 2 ↓
Hi High (pH 8-9.5) 3.08 7.44 -33.12 2 2 1 16 251.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3R)-3-methyl-3-piperidyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3R)-3-methyl-3-pi…

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) 3.08 8.55 -98.54 3 2 2 21 252.446 2 ↓
Hi High (pH 8-9.5) 3.08 7.41 -32.8 2 2 1 16 251.438 2 ↓
Hi High (pH 8-9.5) 3.08 6.82 -36.71 2 2 1 20 251.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3S)-3-propyl-3-piperidyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3S)-3-propyl-3-pi…

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) 3.97 9.82 -100.36 3 2 2 21 280.5 4 ↓
Hi High (pH 8-9.5) 3.97 8.06 -37.29 2 2 1 20 279.492 4 ↓
Hi High (pH 8-9.5) 3.97 8.5 -33.87 2 2 1 16 279.492 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-2-[[(3R)-3-propyl-3-piperidyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (4aS,8aS)-2-[[(3R)-3-propyl-3-pi…

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) 3.97 9.75 -112.8 3 2 2 21 280.5 4 ↓
Hi High (pH 8-9.5) 3.97 8 -36.31 2 2 1 20 279.492 4 ↓
Hi High (pH 8-9.5) 3.97 8.43 -33.67 2 2 1 16 279.492 4 ↓

Parameters Provided:

ring.id = 293555
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 = 293555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=293555&filter.purchasability=annotated

Embed Link to Results