UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-pyrazin-2-yl(3-thienyl)methanol (S)-pyrazin-2-yl(3-thienyl)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) 0.98 1.18 -6.53 1 3 0 46 192.243 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-pyrazin-2-yl(3-thienyl)methanol (R)-pyrazin-2-yl(3-thienyl)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) 0.98 1.03 -6.36 1 3 0 46 192.243 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dimethyl-3-thienyl)-pyrazin-2-yl-methanol (S)-(2,5-dimethyl-3-thienyl)-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) 1.42 3.12 -6.53 1 3 0 46 220.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dimethyl-3-thienyl)-pyrazin-2-yl-methanol (R)-(2,5-dimethyl-3-thienyl)-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) 1.42 2.58 -6.99 1 3 0 46 220.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-pyrazin-2-yl(3-thienyl)methanamine (S)-pyrazin-2-yl(3-thienyl)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) 1.02 1.38 -5.51 2 3 0 52 191.259 2 ↓
Mid Mid (pH 6-8) 1.02 1.63 -49.99 3 3 1 53 192.267 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-pyrazin-2-yl(3-thienyl)methanamine (R)-pyrazin-2-yl(3-thienyl)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) 1.02 1.22 -5.49 2 3 0 52 191.259 2 ↓
Mid Mid (pH 6-8) 1.02 1.57 -45.25 3 3 1 53 192.267 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-methyl-1-pyrazin-2-yl-1-(3-thienyl)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) 1.40 2.61 -5.12 1 3 0 38 205.286 3 ↓
Mid Mid (pH 6-8) 1.40 3.48 -38.21 2 3 1 42 206.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-pyrazin-2-yl-1-(3-thienyl)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) 1.40 2.12 -5.23 1 3 0 38 205.286 3 ↓
Mid Mid (pH 6-8) 1.40 3.67 -38.67 2 3 1 42 206.294 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-pyrazin-2-yl(3-thienyl)methyl]ethanamine N-[(S)-pyrazin-2-yl(3-thienyl)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) 1.77 4.3 -36.56 2 3 1 42 220.321 4 ↓
Mid Mid (pH 6-8) 1.77 3.52 -4.88 1 3 0 38 219.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-pyrazin-2-yl(3-thienyl)methyl]ethanamine N-[(R)-pyrazin-2-yl(3-thienyl)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) 1.77 4.3 -36.55 2 3 1 42 220.321 4 ↓
Mid Mid (pH 6-8) 1.77 3.02 -5 1 3 0 38 219.313 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-pyrazin-2-yl(3-thienyl)methyl]propan-1-amine N-[(S)-pyrazin-2-yl(3-thienyl)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) 2.27 5.07 -37.1 2 3 1 42 234.348 5 ↓
Mid Mid (pH 6-8) 2.27 4.28 -4.8 1 3 0 38 233.34 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-pyrazin-2-yl(3-thienyl)methyl]propan-1-amine N-[(R)-pyrazin-2-yl(3-thienyl)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) 2.27 5.07 -37.13 2 3 1 42 234.348 5 ↓
Mid Mid (pH 6-8) 2.27 3.78 -4.87 1 3 0 38 233.34 5 ↓

Parameters Provided:

ring.id = 264430
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 = 264430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=264430&filter.purchasability=annotated

Embed Link to Results