UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(3-chlorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (1R)-2-[(3-chlorophenyl)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) 3.44 8.04 -4.47 0 2 0 8 260.768 2 ↓
Mid Mid (pH 6-8) 3.44 10.17 -39.57 1 2 1 9 261.776 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(3-chlorophenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (1S)-2-[(3-chlorophenyl)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) 3.44 8.03 -5.23 0 2 0 8 260.768 2 ↓
Mid Mid (pH 6-8) 3.44 10.15 -40.59 1 2 1 9 261.776 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methoxy-phenol 2-[[(1R)-1-ethyl-3,4-dihydro-1H-…

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) 2.83 5.96 -6.49 1 4 0 38 286.375 4 ↓
Mid Mid (pH 6-8) 2.83 7.55 -35.82 2 4 1 39 287.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methoxy-phenol 2-[[(1S)-1-ethyl-3,4-dihydro-1H-…

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) 2.83 5.81 -7.84 1 4 0 38 286.375 4 ↓
Mid Mid (pH 6-8) 2.83 7.54 -38.03 2 4 1 39 287.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (1R)-1-methyl-2-[(4-methylsulfan…

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) 3.22 8.54 -5.65 0 2 0 8 272.417 3 ↓
Mid Mid (pH 6-8) 3.22 10.67 -40.76 1 2 1 9 273.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (1S)-1-methyl-2-[(4-methylsulfan…

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) 3.22 8.54 -5.4 0 2 0 8 272.417 3 ↓
Mid Mid (pH 6-8) 3.22 10.66 -40.44 1 2 1 9 273.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(5-bromo-2-fluoro-phenyl)methyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (1R)-2-[(5-bromo-2-fluoro-phenyl…

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) 3.68 10.38 -37 1 2 1 9 324.217 2 ↓
Mid Mid (pH 6-8) 3.68 8.26 -4.9 0 2 0 8 323.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine 2-[(4-chlorophenyl)methyl]-3,4-d…

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) 2.90 7.47 -5.87 0 2 0 8 246.741 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(p-tolylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine 2-(p-tolylmethyl)-3,4-dihydro-1H…

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) 2.67 7.63 -5.47 0 2 0 8 226.323 2 ↓

Parameters Provided:

ring.id = 178294
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 = 178294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=178294&filter.purchasability=annotated

Embed Link to Results