UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-(benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]methanamine [5-(benzofuran-2-yl)-4H-1,2,4-tr…

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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) 1.25 2.89 -44.9 4 5 1 82 215.236 2 ↓
Hi High (pH 8-9.5) 1.25 2.52 -12.44 3 5 0 81 214.228 2 ↓
Mid Mid (pH 6-8) 1.25 2.72 -44.26 3 5 0 81 214.228 2 ↓

Analogs

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Popular Name: (1S)-1-[5-(benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]ethanamine (1S)-1-[5-(benzofuran-2-yl)-4H-1…

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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) -0.07 3.41 -44.43 4 5 1 82 229.263 2 ↓
Hi High (pH 8-9.5) -0.07 3.27 -43.34 3 5 0 81 228.255 2 ↓
Hi High (pH 8-9.5) -0.07 3.3 -10.26 3 5 0 81 228.255 2 ↓

Analogs

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Popular Name: (1R)-1-[5-(benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]ethanamine (1R)-1-[5-(benzofuran-2-yl)-4H-1…

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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) -0.07 3.41 -44.42 4 5 1 82 229.263 2 ↓
Hi High (pH 8-9.5) -0.07 3.09 -10.14 3 5 0 81 228.255 2 ↓
Hi High (pH 8-9.5) -0.07 3.27 -43.31 3 5 0 81 228.255 2 ↓

Analogs

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Popular Name: 2-[5-(benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]ethanamine 2-[5-(benzofuran-2-yl)-4H-1,2,4-…

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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) 1.04 3.58 -48.52 4 5 1 82 229.263 3 ↓
Hi High (pH 8-9.5) 1.04 3.44 -57.13 3 5 0 81 228.255 3 ↓

Analogs

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Popular Name: 3-[5-(benzofuran-2-yl)-4H-1,2,4-triazol-3-yl]propan-1-amine 3-[5-(benzofuran-2-yl)-4H-1,2,4-…

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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) 1.32 4.36 -48.49 4 5 1 82 243.29 4 ↓

Parameters Provided:

ring.id = 21569
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 = 21569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=21569&filter.purchasability=annotated

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