Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_6f7i1oovga77phefifjqsklak3, 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: 5-Amino-1-tert-butyl-3-phenylmethyl-4-cyanopyrazole 5-Amino-1-tert-butyl-3-phenylmet…

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) 3.06 7.95 -8.05 2 4 0 68 254.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-phenyl(1H-pyrazol-5-yl)methanamine (S)-phenyl(1H-pyrazol-5-yl)metha…

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) 1.52 2.68 -46.61 4 3 1 56 174.227 2 ↓
Hi High (pH 8-9.5) 1.52 2.39 -6.3 3 3 0 55 173.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-phenyl(1H-pyrazol-5-yl)methanamine (R)-phenyl(1H-pyrazol-5-yl)metha…

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) 1.52 2.58 -41.37 4 3 1 56 174.227 2 ↓
Hi High (pH 8-9.5) 1.52 2.26 -6.12 3 3 0 55 173.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methanamine (S)-(3,4-dichlorophenyl)-(1H-pyr…

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) 2.80 3.65 -51.85 4 3 1 56 243.117 2 ↓
Mid Mid (pH 6-8) 2.80 3.35 -6.51 3 3 0 55 242.109 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methanamine (R)-(3,4-dichlorophenyl)-(1H-pyr…

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) 2.80 3.56 -47.82 4 3 1 56 243.117 2 ↓
Mid Mid (pH 6-8) 2.80 3.24 -6.98 3 3 0 55 242.109 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrazole-4-carboxylic acid, 5-[(4-chlorophenyl)methyl]-3-methyl- 1H-pyrazole-4-carboxylic acid, 5…

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) 2.92 6.66 -44.71 1 4 -1 69 249.677 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(m-tolylmethyl)-1H-pyrazol-5-amine 3-(m-tolylmethyl)-1H-pyrazol-5-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) 2.55 4.81 -6.74 3 3 0 55 187.246 2 ↓
Mid Mid (pH 6-8) 2.55 4.93 -30.25 4 3 1 56 188.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-fluorophenyl)methyl]-1H-pyrazol-5-amine 3-[(2-fluorophenyl)methyl]-1H-py…

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) 2.24 4.19 -8.68 3 3 0 55 191.209 2 ↓
Mid Mid (pH 6-8) 2.24 4.3 -29.83 4 3 1 56 192.217 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-fluorophenyl)methyl]-1H-pyrazol-5-amine 3-[(4-fluorophenyl)methyl]-1H-py…

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) 2.29 4.21 -7.08 3 3 0 55 191.209 2 ↓
Mid Mid (pH 6-8) 2.29 4.34 -34.54 4 3 1 56 192.217 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-ethylphenyl)methyl]-5-methyl-1H-pyrazole 3-[(4-ethylphenyl)methyl]-5-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) 3.66 7.32 -6.13 1 2 0 29 200.285 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole 3-[(4-methoxyphenyl)methyl]-5-me…

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) 2.80 5.18 -7.51 1 3 0 38 202.257 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazole 3-[(4-chlorophenyl)methyl]-5-met…

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) 3.42 6.4 -6 1 2 0 29 206.676 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-chlorophenyl)methyl]-1H-pyrazol-5-amine 3-[(4-chlorophenyl)methyl]-1H-py…

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) 2.80 4.67 -6.42 3 3 0 55 207.664 2 ↓
Mid Mid (pH 6-8) 2.80 4.79 -33.45 4 3 1 56 208.672 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-isopropylphenyl)methyl]-5-methyl-1H-pyrazole 3-[(4-isopropylphenyl)methyl]-5-…

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) 4.25 7.81 -5.97 1 2 0 29 214.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazol-5-amine 3-[(2,4,6-trimethylphenyl)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) 3.33 5.87 -6.67 3 3 0 55 215.3 2 ↓
Mid Mid (pH 6-8) 3.33 5.89 -30.79 4 3 1 56 216.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-chlorophenyl)methyl]-2-methyl-pyrazol-3-amine 5-[(4-chlorophenyl)methyl]-2-met…

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) 2.87 5.94 -7.34 2 3 0 44 221.691 2 ↓
Mid Mid (pH 6-8) 2.87 6.06 -31.77 3 3 1 45 222.699 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrazole-4-carboxylic acid, 3-methyl-5-(phenylmethyl)- 1H-pyrazole-4-carboxylic acid, 3…

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) 2.24 6.14 -47.99 1 4 -1 69 215.232 3 ↓

Parameters Provided:

ring.id = 20392
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 = 20392 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20392&filter.purchasability=annotated

Embed Link to Results