UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzofuran-2-yl)-1H-imidazole-4-carboxylic 2-(benzofuran-2-yl)-1H-imidazole…

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) 2.30 5.94 -54.49 1 5 -1 82 227.199 2 ↓
Lo Low (pH 4.5-6) 2.30 6.36 -36.9 2 5 0 83 228.207 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 2.56 5.99 -10.39 1 5 0 68 242.234 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(benzofuran-2-yl)-1H-imidazol-4-yl]methanamine [2-(benzofuran-2-yl)-1H-imidazol…

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) 1.92 3.38 -47.28 4 4 1 69 214.248 2 ↓
Hi High (pH 8-9.5) 1.92 2.95 -8.21 3 4 0 68 213.24 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(benzofuran-2-yl)-1H-imidazol-4-yl]-N-methyl-methanamine 1-[2-(benzofuran-2-yl)-1H-imidaz…

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) 2.29 5.26 -42.13 3 4 1 58 228.275 3 ↓
Hi High (pH 8-9.5) 2.29 3.8 -8.02 2 4 0 54 227.267 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(benzofuran-2-yl)-1H-imidazol-4-yl]methyl]ethanamine N-[[2-(benzofuran-2-yl)-1H-imida…

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) 2.66 6.12 -41.38 3 4 1 58 242.302 4 ↓
Hi High (pH 8-9.5) 2.66 4.74 -7.86 2 4 0 54 241.294 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(benzofuran-2-yl)-1H-imidazol-4-yl]methyl]propan-1-amine N-[[2-(benzofuran-2-yl)-1H-imida…

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) 3.17 6.87 -42.16 3 4 1 58 256.329 5 ↓
Hi High (pH 8-9.5) 3.17 5.5 -7.69 2 4 0 54 255.321 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(benzofuran-2-yl)-1H-imidazol-4-yl]methyl]propan-2-amine N-[[2-(benzofuran-2-yl)-1H-imida…

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) 2.96 6.64 -39.5 3 4 1 58 256.329 4 ↓
Hi High (pH 8-9.5) 2.96 5.43 -7.65 2 4 0 54 255.321 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(benzofuran-2-yl)-1H-imidazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[2-(benzofuran-2-yl)-1H-imida…

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) 3.48 7.07 -38.09 3 4 1 58 270.356 4 ↓
Hi High (pH 8-9.5) 3.48 5.81 -7.47 2 4 0 54 269.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(benzofuran-2-yl)-1H-imidazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[2-(benzofuran-2-yl)-1H-imida…

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) 3.41 7.56 -42.03 3 4 1 58 270.356 5 ↓
Hi High (pH 8-9.5) 3.41 6.33 -7.5 2 4 0 54 269.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(benzofuran-2-yl)-1H-imidazol-4-yl]methyl]-2-methoxy-ethanamine N-[[2-(benzofuran-2-yl)-1H-imida…

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) 2.27 5.25 -42.78 3 5 1 68 272.328 6 ↓
Hi High (pH 8-9.5) 2.27 3.89 -9.64 2 5 0 63 271.32 6 ↓

Parameters Provided:

ring.id = 17909
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 = 17909 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17909&filter.purchasability=annotated

Embed Link to Results