Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_omg4afa3rbieo4f6d1r3oihc16, 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: (4R)-1-methyl-N-(pyrimidin-4-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-(pyrimidin-4-ylm…

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) -0.31 4.03 -8.86 1 5 0 56 243.314 3 ↓
Mid Mid (pH 6-8) -0.31 5.42 -46 2 5 1 60 244.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-N-(pyrimidin-4-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine (4S)-1-methyl-N-(pyrimidin-4-ylm…

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) -0.31 4.05 -9.23 1 5 0 56 243.314 3 ↓
Mid Mid (pH 6-8) -0.31 5.45 -45.89 2 5 1 60 244.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-(pyrimidin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol 2-[(4R)-4-(pyrimidin-4-ylmethyla…

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) -0.94 1.55 -9.37 2 6 0 76 273.34 5 ↓
Mid Mid (pH 6-8) -0.94 2.94 -48.23 3 6 1 80 274.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-(pyrimidin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-1-yl]ethanol 2-[(4S)-4-(pyrimidin-4-ylmethyla…

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) -0.94 1.53 -11.72 2 6 0 76 273.34 5 ↓
Mid Mid (pH 6-8) -0.94 2.92 -48.08 3 6 1 80 274.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-4-[(2-methylpyrimidin-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol 2-[(4R)-4-[(2-methylpyrimidin-4-…

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) -0.86 1.52 -9.76 2 6 0 76 287.367 5 ↓
Mid Mid (pH 6-8) -0.86 2.9 -48.36 3 6 1 80 288.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-4-[(2-methylpyrimidin-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol 2-[(4S)-4-[(2-methylpyrimidin-4-…

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) -0.86 1.49 -12 2 6 0 76 287.367 5 ↓
Mid Mid (pH 6-8) -0.86 2.89 -48.21 3 6 1 80 288.375 5 ↓

Parameters Provided:

ring.id = 154561
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 = 154561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=154561&filter.purchasability=annotated

Embed Link to Results