Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_74cg42hfhtg4j3sd28v79c1ap6, 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: 1-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)methyl]-4-piperidinamine trihydrochloride 1-methyl-N-[(8-methyl-8-azabicyc…

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) 1.70 7.03 -75.08 3 3 2 21 253.434 3 ↓
Mid Mid (pH 6-8) 1.70 5.82 -96.97 3 3 2 24 253.434 3 ↓
Lo Low (pH 4.5-6) 1.70 8.2 -173.91 4 3 3 25 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-4-amine 1-isopropyl-N-[[(1R,5S)-8-methyl…

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) 2.37 8.22 -73.45 3 3 2 21 281.488 4 ↓
Mid Mid (pH 6-8) 2.37 7.19 -97 3 3 2 24 281.488 4 ↓
Lo Low (pH 4.5-6) 2.37 9.39 -175.31 4 3 3 25 282.496 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]piperidin-4-amine 1-ethyl-N-[[(1R,5S)-8-methyl-8-a…

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) 2.07 7.69 -74.59 3 3 2 21 267.461 4 ↓
Mid Mid (pH 6-8) 2.07 6.63 -96.98 3 3 2 24 267.461 4 ↓
Lo Low (pH 4.5-6) 2.07 8.86 -174.9 4 3 3 25 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-propyl-piperidin-4-amine N-[[(1R,5S)-8-methyl-8-azabicycl…

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) 2.58 8.44 -75.51 3 3 2 21 281.488 5 ↓
Mid Mid (pH 6-8) 2.58 7.38 -97.02 3 3 2 24 281.488 5 ↓
Lo Low (pH 4.5-6) 2.58 9.61 -176.98 4 3 3 25 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-prop-2-ynyl-piperidin-4-amine N-[[(1S,5R)-8-methyl-8-azabicycl…

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 7.16 -99.32 3 3 2 24 277.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]piperidine-1-carboxamide 4-[[(1S,5R)-8-methyl-8-azabicycl…

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) 0.97 4.64 -108.56 5 5 2 67 282.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methylamino]-1-piperidyl]ethanone 1-[4-[[(1R,5S)-8-methyl-8-azabic…

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) 1.06 7.2 -108.28 3 4 2 41 281.444 3 ↓
Hi High (pH 8-9.5) 1.06 6.01 -37.74 2 4 1 37 280.436 3 ↓

Parameters Provided:

ring.id = 585824
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 = 585824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=585824&filter.purchasability=annotated

Embed Link to Results