UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-(pyrazin-2-ylmethyl)ethanamine (1S)-1-cyclopropyl-N-(pyrazin-2-…

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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) 1.23 3.44 -38.04 2 3 1 42 178.259 4 ↓
Hi High (pH 8-9.5) 1.23 2.25 -4.21 1 3 0 38 177.251 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-(pyrazin-2-ylmethyl)ethanamine (1R)-1-cyclopropyl-N-(pyrazin-2-…

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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) 1.23 3.53 -38.1 2 3 1 42 178.259 4 ↓
Hi High (pH 8-9.5) 1.23 2.37 -4.21 1 3 0 38 177.251 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-[(5-methylpyrazin-2-yl)methyl]ethanamine (1S)-1-cyclopropyl-N-[(5-methylp…

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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) 1.45 4.05 -38.06 2 3 1 42 192.286 4 ↓
Hi High (pH 8-9.5) 1.45 2.86 -5.12 1 3 0 38 191.278 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[(5-methylpyrazin-2-yl)methyl]ethanamine (1R)-1-cyclopropyl-N-[(5-methylp…

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) 1.45 4.06 -38.64 2 3 1 42 192.286 4 ↓
Hi High (pH 8-9.5) 1.45 2.86 -5.08 1 3 0 38 191.278 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methylcyclopropyl)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine (1S)-1-(1-methylcyclopropyl)-N-[…

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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) 1.41 4.78 -37.31 2 3 1 42 206.313 4 ↓
Hi High (pH 8-9.5) 1.41 3.83 -4.8 1 3 0 38 205.305 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methylcyclopropyl)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine (1R)-1-(1-methylcyclopropyl)-N-[…

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) 1.41 4.92 -37.62 2 3 1 42 206.313 4 ↓
Hi High (pH 8-9.5) 1.41 3.73 -4.72 1 3 0 38 205.305 4 ↓

Parameters Provided:

ring.id = 152965
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 = 152965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=152965&filter.purchasability=annotated

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