UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(chloromethyl)-5-quinoxalin-6-yl-1,2,4-oxadiazole 3-(chloromethyl)-5-quinoxalin-6-…

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) 2.06 2.59 -9.9 0 5 0 65 246.657 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)methanamine (5-quinoxalin-6-yl-1,2,4-oxadiaz…

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) 0.67 -0.61 -50.85 3 6 1 92 228.235 2 ↓
Hi High (pH 8-9.5) 0.67 -1 -10.04 2 6 0 91 227.227 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)ethanamine (1S)-1-(5-quinoxalin-6-yl-1,2,4-…

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) -0.65 -0.06 -47.52 3 6 1 92 242.262 2 ↓
Hi High (pH 8-9.5) -0.65 -0.38 -9.88 2 6 0 91 241.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)ethanamine (1R)-1-(5-quinoxalin-6-yl-1,2,4-…

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) -0.65 -0.06 -47.53 3 6 1 92 242.262 2 ↓
Hi High (pH 8-9.5) -0.65 -0.44 -10.34 2 6 0 91 241.254 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (1S)-1-(5-quinoxalin-6-yl-1,2,4-…

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) -0.14 0.75 -46.16 3 6 1 92 256.289 3 ↓
Hi High (pH 8-9.5) -0.14 0.46 -8.51 2 6 0 91 255.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (1R)-1-(5-quinoxalin-6-yl-1,2,4-…

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) -0.14 0.74 -46.19 3 6 1 92 256.289 3 ↓
Hi High (pH 8-9.5) -0.14 0.42 -9.74 2 6 0 91 255.281 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-1-amine (1S)-1-(5-quinoxalin-6-yl-1,2,4-…

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) 0.42 1.51 -47.33 3 6 1 92 270.316 4 ↓
Hi High (pH 8-9.5) 0.42 1.21 -9.64 2 6 0 91 269.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-1-amine (1R)-1-(5-quinoxalin-6-yl-1,2,4-…

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) 0.42 1.52 -47.32 3 6 1 92 270.316 4 ↓
Hi High (pH 8-9.5) 0.42 1.23 -8.44 2 6 0 91 269.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (1S)-2-methyl-1-(5-quinoxalin-6-…

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) 0.10 0.99 -46.58 3 6 1 92 270.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (1R)-2-methyl-1-(5-quinoxalin-6-…

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) 0.10 1.47 -46.07 3 6 1 92 270.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2-dimethyl-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (1S)-2,2-dimethyl-1-(5-quinoxali…

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) 0.68 1.6 -46.54 3 6 1 92 284.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2-dimethyl-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (1R)-2,2-dimethyl-1-(5-quinoxali…

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) 0.68 1.6 -46.59 3 6 1 92 284.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-2-amine 2-(5-quinoxalin-6-yl-1,2,4-oxadi…

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) 1.68 0.53 -47.83 3 6 1 92 256.289 2 ↓
Hi High (pH 8-9.5) 1.68 0.29 -9.94 2 6 0 91 255.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)pentan-3-amine 3-(5-quinoxalin-6-yl-1,2,4-oxadi…

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) 2.68 2.03 -46.96 3 6 1 92 284.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-2-amine (2S)-2-(5-quinoxalin-6-yl-1,2,4-…

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) 2.18 1.27 -46.31 3 6 1 92 270.316 3 ↓
Hi High (pH 8-9.5) 2.18 0.98 -9.88 2 6 0 91 269.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-2-amine (2R)-2-(5-quinoxalin-6-yl-1,2,4-…

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) 2.18 1.16 -45.65 3 6 1 92 270.316 3 ↓
Hi High (pH 8-9.5) 2.18 0.91 -8.7 2 6 0 91 269.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)ethanamine 2-(5-quinoxalin-6-yl-1,2,4-oxadi…

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) 0.47 0.1 -53.14 3 6 1 92 242.262 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)methanamine N-methyl-1-(5-quinoxalin-6-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) 1.05 1.27 -45.11 2 6 1 81 242.262 3 ↓
Hi High (pH 8-9.5) 1.05 -0.16 -9.7 1 6 0 77 241.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)ethanamine N-methyl-2-(5-quinoxalin-6-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) 1.45 1.98 -48.05 2 6 1 81 256.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)methyl]ethanamine N-[(5-quinoxalin-6-yl-1,2,4-oxad…

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 2.13 -44.13 2 6 1 81 256.289 4 ↓
Hi High (pH 8-9.5) 1.42 0.78 -9.52 1 6 0 77 255.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)methyl]propan-2-amine N-[(5-quinoxalin-6-yl-1,2,4-oxad…

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) 1.72 2.66 -42.28 2 6 1 81 270.316 4 ↓
Hi High (pH 8-9.5) 1.72 1.44 -9.44 1 6 0 77 269.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine 3-(5-quinoxalin-6-yl-1,2,4-oxadi…

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) 0.74 0.88 -51.99 3 6 1 92 256.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (2S)-2-(5-quinoxalin-6-yl-1,2,4-…

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) 0.80 0.61 -52.69 3 6 1 92 256.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-1-amine (2R)-2-(5-quinoxalin-6-yl-1,2,4-…

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) 0.80 0.6 -52.68 3 6 1 92 256.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-2-amine (2S)-1-(5-quinoxalin-6-yl-1,2,4-…

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) 0.87 0.83 -46.19 3 6 1 92 256.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)propan-2-amine (2R)-1-(5-quinoxalin-6-yl-1,2,4-…

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) 0.87 0.72 -43.53 3 6 1 92 256.289 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-2-amine (2S)-1-(5-quinoxalin-6-yl-1,2,4-…

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 1.65 -45.98 3 6 1 92 270.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-2-amine (2R)-1-(5-quinoxalin-6-yl-1,2,4-…

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 1.52 -43.15 3 6 1 92 270.316 4 ↓

Parameters Provided:

ring.id = 214931
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 = 214931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=214931&filter.purchasability=annotated

Embed Link to Results