UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(1-methylimidazol-2-yl)-pyrazin-2-yl-methyl]propan-1-amine N-[(S)-(1-methylimidazol-2-yl)-p…

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) 0.85 3.43 -28.07 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.85 2.72 -11.91 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.85 4.08 -37.85 2 5 1 60 232.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-methylimidazol-2-yl)-pyrazin-2-yl-methyl]propan-1-amine N-[(R)-(1-methylimidazol-2-yl)-p…

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) 0.85 4.11 -29.94 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.85 3.52 -8.38 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.85 4.03 -37.62 2 5 1 60 232.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(1-propylimidazol-2-yl)-1-pyrazin-2-yl-methanamine (1R)-N-methyl-1-(1-propylimidazo…

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) 0.85 3.34 -27.6 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.85 2.76 -9.32 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.85 4.77 -104.8 3 5 2 61 233.319 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-(1-propylimidazol-2-yl)-1-pyrazin-2-yl-methanamine (1S)-N-methyl-1-(1-propylimidazo…

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) 0.85 3.09 -29.72 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.85 2.66 -10.75 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.85 4.31 -102.95 3 5 2 61 233.319 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-propylimidazol-2-yl)-pyrazin-2-yl-methyl]ethanamine N-[(R)-(1-propylimidazol-2-yl)-p…

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) 1.22 4.34 -26.78 2 5 1 57 246.338 6 ↓
Mid Mid (pH 6-8) 1.22 3.66 -8.96 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.22 4.93 -36.09 2 5 1 60 246.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(1-propylimidazol-2-yl)-pyrazin-2-yl-methyl]ethanamine N-[(S)-(1-propylimidazol-2-yl)-p…

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) 1.22 4.01 -29.67 2 5 1 57 246.338 6 ↓
Mid Mid (pH 6-8) 1.22 3.6 -10.51 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.22 5.05 -37 2 5 1 60 246.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(1-ethylimidazol-2-yl)-pyrazin-2-yl-methyl]ethanamine N-[(S)-(1-ethylimidazol-2-yl)-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) 0.72 3.41 -27.51 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.72 2.86 -11.58 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.72 4.39 -37.45 2 5 1 60 232.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-ethylimidazol-2-yl)-pyrazin-2-yl-methyl]ethanamine N-[(R)-(1-ethylimidazol-2-yl)-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) 0.72 3.48 -29.18 2 5 1 57 232.311 5 ↓
Mid Mid (pH 6-8) 0.72 3.73 -8.05 1 5 0 56 231.303 5 ↓
Lo Low (pH 4.5-6) 0.72 4.17 -36.33 2 5 1 60 232.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(1-propylimidazol-2-yl)-pyrazin-2-yl-methyl]propan-1-amine N-[(S)-(1-propylimidazol-2-yl)-p…

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) 1.73 4.87 -27.17 2 5 1 57 260.365 7 ↓
Mid Mid (pH 6-8) 1.73 4.38 -10.96 1 5 0 56 259.357 7 ↓
Lo Low (pH 4.5-6) 1.73 5.79 -37.33 2 5 1 60 260.365 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-propylimidazol-2-yl)-pyrazin-2-yl-methyl]propan-1-amine N-[(R)-(1-propylimidazol-2-yl)-p…

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) 1.73 5.33 -28.69 2 5 1 57 260.365 7 ↓
Mid Mid (pH 6-8) 1.73 5.23 -7.52 1 5 0 56 259.357 7 ↓
Lo Low (pH 4.5-6) 1.73 6.03 -36.39 2 5 1 60 260.365 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-(1-ethylimidazol-2-yl)-pyrazin-2-yl-methyl]propan-1-amine N-[(S)-(1-ethylimidazol-2-yl)-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) 1.22 3.99 -27.51 2 5 1 57 246.338 6 ↓
Mid Mid (pH 6-8) 1.22 3.74 -10.29 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.22 4.72 -37.81 2 5 1 60 246.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-(1-ethylimidazol-2-yl)-pyrazin-2-yl-methyl]propan-1-amine N-[(R)-(1-ethylimidazol-2-yl)-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) 1.22 5.01 -29.16 2 5 1 57 246.338 6 ↓
Mid Mid (pH 6-8) 1.22 3.84 -8.75 1 5 0 56 245.33 6 ↓
Lo Low (pH 4.5-6) 1.22 4.93 -36.61 2 5 1 60 246.338 6 ↓

Parameters Provided:

ring.id = 345721
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 = 345721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=345721&filter.purchasability=annotated

Embed Link to Results