UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-pyrazin-2-yl(4-pyridyl)methanol (S)-pyrazin-2-yl(4-pyridyl)methanol

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 0.51 -8.12 1 4 0 59 187.202 2 ↓
Lo Low (pH 4.5-6) 0.10 0.96 -36.78 2 4 1 60 188.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-pyrazin-2-yl(4-pyridyl)methanol (R)-pyrazin-2-yl(4-pyridyl)methanol

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 0.35 -8.2 1 4 0 59 187.202 2 ↓
Lo Low (pH 4.5-6) 0.10 0.8 -36.61 2 4 1 60 188.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-pyrazin-2-yl(4-pyridyl)methanamine (S)-pyrazin-2-yl(4-pyridyl)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) 0.14 0.63 -7.63 2 4 0 65 186.218 2 ↓
Mid Mid (pH 6-8) 0.14 0.94 -54.71 3 4 1 66 187.226 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-pyrazin-2-yl(4-pyridyl)methanamine (R)-pyrazin-2-yl(4-pyridyl)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) 0.14 0.51 -7.37 2 4 0 65 186.218 2 ↓
Mid Mid (pH 6-8) 0.14 0.86 -50.26 3 4 1 66 187.226 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-pyrazin-2-yl-1-(4-pyridyl)methanamine (1S)-N-methyl-1-pyrazin-2-yl-1-(…

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) 0.52 1.91 -6.63 1 4 0 51 200.245 3 ↓
Mid Mid (pH 6-8) 0.52 2.78 -42.82 2 4 1 55 201.253 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-pyrazin-2-yl-1-(4-pyridyl)methanamine (1R)-N-methyl-1-pyrazin-2-yl-1-(…

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) 0.52 1.45 -7.12 1 4 0 51 200.245 3 ↓
Mid Mid (pH 6-8) 0.52 2.98 -43.4 2 4 1 55 201.253 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-pyrazin-2-yl(4-pyridyl)methyl]ethanamine N-[(S)-pyrazin-2-yl(4-pyridyl)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) 0.89 3.61 -41.2 2 4 1 55 215.28 4 ↓
Mid Mid (pH 6-8) 0.89 2.82 -6.32 1 4 0 51 214.272 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-pyrazin-2-yl(4-pyridyl)methyl]ethanamine N-[(R)-pyrazin-2-yl(4-pyridyl)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) 0.89 3.82 -41.66 2 4 1 55 215.28 4 ↓
Mid Mid (pH 6-8) 0.89 2.37 -6.94 1 4 0 51 214.272 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-pyrazin-2-yl(4-pyridyl)methyl]propan-1-amine N-[(S)-pyrazin-2-yl(4-pyridyl)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) 1.40 4.37 -41.85 2 4 1 55 229.307 5 ↓
Mid Mid (pH 6-8) 1.40 3.58 -6.24 1 4 0 51 228.299 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-pyrazin-2-yl(4-pyridyl)methyl]propan-1-amine N-[(R)-pyrazin-2-yl(4-pyridyl)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) 1.40 4.37 -41.88 2 4 1 55 229.307 5 ↓
Mid Mid (pH 6-8) 1.40 3.12 -6.8 1 4 0 51 228.299 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(pyrazin-2-ylmethyl)pyridin-2-amine 4-(pyrazin-2-ylmethyl)pyridin-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) 0.97 2.73 -32.53 3 4 1 66 187.226 2 ↓
Mid Mid (pH 6-8) 0.97 2.25 -8.47 2 4 0 65 186.218 2 ↓

Parameters Provided:

ring.id = 264429
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 = 264429 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=264429&filter.purchasability=annotated

Embed Link to Results