Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_b0cf7p3pqvcp0frvsosg5d6tt2, 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)-4-(2-aminoethyl)-5-methyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-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) -0.41 3.72 -55.42 3 6 1 86 234.283 3 ↓
Hi High (pH 8-9.5) -0.41 3.33 -15.37 2 6 0 84 233.275 3 ↓
Hi High (pH 8-9.5) -0.41 3.29 -13.68 2 6 0 84 233.275 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-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) -0.14 4.51 -53.11 3 6 1 86 248.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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) 0.92 5.41 -54.46 3 6 1 86 276.364 4 ↓
Hi High (pH 8-9.5) 0.92 5.02 -13.2 2 6 0 84 275.356 4 ↓
Hi High (pH 8-9.5) 0.92 5.03 -11.62 2 6 0 84 275.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-isopropy…

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) 0.34 5.14 -55.13 3 6 1 86 262.337 4 ↓
Hi High (pH 8-9.5) 0.34 4.75 -13.8 2 6 0 84 261.329 4 ↓
Hi High (pH 8-9.5) 0.34 4.75 -12.2 2 6 0 84 261.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-ethyl-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) 0.10 4.53 -56.23 3 6 1 86 248.31 4 ↓
Hi High (pH 8-9.5) 0.10 4.14 -15 2 6 0 84 247.302 4 ↓
Hi High (pH 8-9.5) 0.10 4.14 -13.24 2 6 0 84 247.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-(6-methylpyrimidin-4-yl)-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-(6-methy…

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) 0.65 5.3 -56.21 3 6 1 86 262.337 5 ↓
Hi High (pH 8-9.5) 0.65 4.91 -14.55 2 6 0 84 261.329 5 ↓
Hi High (pH 8-9.5) 0.65 4.91 -12.86 2 6 0 84 261.329 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-ethyl-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) 0.37 5.31 -53.71 3 6 1 86 262.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-tert-butyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-tert-bu…

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) 1.19 6.21 -52.01 3 6 1 86 290.391 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-isopropyl-2-(6-methylpyrimidin-4-yl)-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-isoprop…

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) 0.61 5.93 -52.53 3 6 1 86 276.364 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-(6-methylpyrimidin-4-yl)-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-(6-meth…

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) 0.92 6.08 -53.57 3 6 1 86 276.364 6 ↓

Parameters Provided:

ring.id = 362337
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 = 362337 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=362337&filter.purchasability=annotated

Embed Link to Results