UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(imidazol-1-ylmethyl)benzofuran-2-yl]-N-methyl-methanamine 1-[3-(imidazol-1-ylmethyl)benzof…

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) 1.64 8.56 -102.63 3 4 2 49 243.31 4 ↓
Mid Mid (pH 6-8) 1.64 8.04 -54.29 2 4 1 48 242.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(imidazol-1-ylmethyl)benzofuran-2-yl]methyl]ethanamine N-[[3-(imidazol-1-ylmethyl)benzo…

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) 2.02 9.42 -102.76 3 4 2 49 257.337 5 ↓
Mid Mid (pH 6-8) 2.02 8.9 -53.15 2 4 1 48 256.329 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(imidazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-1-amine N-[[3-(imidazol-1-ylmethyl)benzo…

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) 2.52 10.17 -104.4 3 4 2 49 271.364 6 ↓
Mid Mid (pH 6-8) 2.52 9.66 -54.16 2 4 1 48 270.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(imidazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-2-amine N-[[3-(imidazol-1-ylmethyl)benzo…

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) 2.31 9.94 -100.15 3 4 2 49 271.364 5 ↓
Mid Mid (pH 6-8) 2.31 9.44 -51.35 2 4 1 48 270.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(imidazol-1-ylmethyl)benzofuran-2-yl]methyl]-2-methyl-propan-2-amine N-[[3-(imidazol-1-ylmethyl)benzo…

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 10.36 -98.93 3 4 2 49 285.391 5 ↓
Mid Mid (pH 6-8) 2.83 9.84 -48.32 2 4 1 48 284.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(imidazol-1-ylmethyl)benzofuran-2-yl]methyl]-2-methyl-propan-1-amine N-[[3-(imidazol-1-ylmethyl)benzo…

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) 2.76 10.85 -104.76 3 4 2 49 285.391 6 ↓
Mid Mid (pH 6-8) 2.76 10.34 -53.86 2 4 1 48 284.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(imidazol-1-ylmethyl)benzofuran-2-yl]methanamine [3-(imidazol-1-ylmethyl)benzofur…

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) 1.27 6.74 -108 4 4 2 60 229.283 3 ↓
Mid Mid (pH 6-8) 1.27 6.23 -60.9 3 4 1 59 228.275 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-[(2-methylimidazol-1-yl)methyl]benzofuran-2-yl]methanamine N-methyl-1-[3-[(2-methylimidazol…

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) 1.73 8.09 -96.79 3 4 2 49 257.337 4 ↓
Mid Mid (pH 6-8) 1.73 7.62 -49.81 2 4 1 48 256.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(2-methylimidazol-1-yl)methyl]benzofuran-2-yl]methyl]ethanamine N-[[3-[(2-methylimidazol-1-yl)me…

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) 2.10 8.87 -99.61 3 4 2 49 271.364 5 ↓
Mid Mid (pH 6-8) 2.10 8.4 -52.5 2 4 1 48 270.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(2-methylimidazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-1-amine N-[[3-[(2-methylimidazol-1-yl)me…

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) 2.61 9.62 -101.35 3 4 2 49 285.391 6 ↓
Mid Mid (pH 6-8) 2.61 9.14 -53.42 2 4 1 48 284.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[(2-methylimidazol-1-yl)methyl]benzofuran-2-yl]methyl]propan-2-amine N-[[3-[(2-methylimidazol-1-yl)me…

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) 2.40 9.48 -94.32 3 4 2 49 285.391 5 ↓
Mid Mid (pH 6-8) 2.40 9 -46.81 2 4 1 48 284.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(2-methylimidazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(2-methylimidazol-1-yl)methy…

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) 1.35 6.22 -102.88 4 4 2 60 243.31 3 ↓
Mid Mid (pH 6-8) 1.35 5.75 -56.12 3 4 1 59 242.302 3 ↓

Analogs

10809534
10809534
29395604
29395604

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2-ethylimidazol-1-yl)methyl]benzofuran-2-carboxylic 3-[(2-ethylimidazol-1-yl)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) 2.31 9.5 -44.5 1 5 0 72 270.288 4 ↓
Mid Mid (pH 6-8) 2.31 9.05 -51.75 0 5 -1 71 269.28 4 ↓

Parameters Provided:

ring.id = 260456
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 = 260456 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=260456&filter.purchasability=annotated

Embed Link to Results