UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-(1-methylcyclopropyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1S)-N-[(1S)-1-(1-methylcyclopro…

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) 2.14 8.53 -40.79 2 4 1 47 245.35 4 ↓
Hi High (pH 8-9.5) 2.14 7.63 -11.91 1 4 0 42 244.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-(1-methylcyclopropyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1R)-N-[(1S)-1-(1-methylcyclopro…

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) 2.14 8.31 -41.82 2 4 1 47 245.35 4 ↓
Hi High (pH 8-9.5) 2.14 7.7 -13.74 1 4 0 42 244.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-(1-methylcyclopropyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1S)-N-[(1R)-1-(1-methylcyclopro…

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) 2.14 8.44 -41.88 2 4 1 47 245.35 4 ↓
Hi High (pH 8-9.5) 2.14 7.68 -11.47 1 4 0 42 244.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1R)-1-(1-methylcyclopropyl)ethyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1R)-N-[(1R)-1-(1-methylcyclopro…

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) 2.14 8.66 -40.67 2 4 1 47 245.35 4 ↓
Hi High (pH 8-9.5) 2.14 7.66 -12.41 1 4 0 42 244.342 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-cyclopropylethyl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride (1-cyclopropylethyl)(1-{[1,2,4]t…

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) 2.19 7.8 -41.45 2 4 1 47 231.323 4 ↓
Hi High (pH 8-9.5) 2.19 6.69 -12.4 1 4 0 42 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-cyclopropylethyl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride (1-cyclopropylethyl)(1-{[1,2,4]t…

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) 2.19 7.56 -42.2 2 4 1 47 231.323 4 ↓
Hi High (pH 8-9.5) 2.19 6.77 -14.32 1 4 0 42 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-cyclopropylethyl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride (1-cyclopropylethyl)(1-{[1,2,4]t…

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) 2.19 7.67 -42.52 2 4 1 47 231.323 4 ↓
Hi High (pH 8-9.5) 2.19 6.9 -11.51 1 4 0 42 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-cyclopropylethyl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine dihydrochloride (1-cyclopropylethyl)(1-{[1,2,4]t…

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) 2.19 7.9 -41.19 2 4 1 47 231.323 4 ↓
Hi High (pH 8-9.5) 2.19 6.87 -12.68 1 4 0 42 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (cyclopropylmethyl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine (cyclopropylmethyl)(1-{[1,2,4]tr…

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) 1.86 7.47 -44.32 2 4 1 47 217.296 4 ↓
Hi High (pH 8-9.5) 1.86 6.21 -12.44 1 4 0 42 216.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (cyclopropylmethyl)(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)amine (cyclopropylmethyl)(1-{[1,2,4]tr…

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) 1.86 7.47 -44.52 2 4 1 47 217.296 4 ↓
Hi High (pH 8-9.5) 1.86 6.31 -13 1 4 0 42 216.288 4 ↓

Parameters Provided:

ring.id = 125558
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 = 125558 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=125558&filter.purchasability=annotated

Embed Link to Results