UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.20 6.53 -16.31 1 5 0 55 256.309 4 ↓
Mid Mid (pH 6-8) 2.20 7.56 -44.03 2 5 1 60 257.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.20 6.59 -15.5 1 5 0 55 256.309 4 ↓
Mid Mid (pH 6-8) 2.20 7.32 -42.99 2 5 1 60 257.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.20 6.51 -14.14 1 5 0 55 256.309 4 ↓
Mid Mid (pH 6-8) 2.20 7.33 -43.12 2 5 1 60 257.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.20 6.44 -16.29 1 5 0 55 256.309 4 ↓
Mid Mid (pH 6-8) 2.20 7.56 -44.02 2 5 1 60 257.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-methyl-2-furyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(5-methyl-2-furyl)-N-[(1S…

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) 2.43 7.41 -15.89 1 5 0 55 270.336 4 ↓
Mid Mid (pH 6-8) 2.43 8.14 -42.55 2 5 1 60 271.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-methyl-2-furyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(5-methyl-2-furyl)-N-[(1S…

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) 2.43 7.35 -16.72 1 5 0 55 270.336 4 ↓
Mid Mid (pH 6-8) 2.43 8.38 -43.94 2 5 1 60 271.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-methyl-2-furyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(5-methyl-2-furyl)-N-[(1R…

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) 2.43 7.26 -16.72 1 5 0 55 270.336 4 ↓
Mid Mid (pH 6-8) 2.43 8.38 -43.92 2 5 1 60 271.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-methyl-2-furyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(5-methyl-2-furyl)-N-[(1R…

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) 2.43 7.33 -14.43 1 5 0 55 270.336 4 ↓
Mid Mid (pH 6-8) 2.43 8.16 -42.71 2 5 1 60 271.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(methylsulfanylmethyl)-2-furyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine 1-[5-(methylsulfanylmethyl)-2-fu…

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) 1.82 7.44 -15.36 1 5 0 55 288.376 6 ↓
Mid Mid (pH 6-8) 1.82 8.81 -54.96 2 5 1 60 289.384 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1S)-N-[[5-(methylsulfanylmethyl…

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) 2.38 7.82 -16.45 1 5 0 55 302.403 6 ↓
Mid Mid (pH 6-8) 2.38 9.1 -49.45 2 5 1 60 303.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[5-(methylsulfanylmethyl)-2-furyl]methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (1R)-N-[[5-(methylsulfanylmethyl…

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) 2.38 7.92 -17.07 1 5 0 55 302.403 6 ↓
Mid Mid (pH 6-8) 2.38 9.1 -50.63 2 5 1 60 303.411 6 ↓

Parameters Provided:

ring.id = 92298
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 = 92298 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92298&filter.purchasability=annotated

Embed Link to Results