UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1S)-2-imidazol-1-yl-1-m…

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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) 0.81 4.72 -44.17 2 5 1 65 292.384 4 ↓
Mid Mid (pH 6-8) 0.81 4.21 -16.07 1 5 0 64 291.376 4 ↓
Mid Mid (pH 6-8) 0.81 5.22 -65.42 2 5 1 69 292.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3S)-N-[(1R)-2-imidazol-1-yl-1-m…

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) 0.81 4.86 -38.77 2 5 1 65 292.384 4 ↓
Mid Mid (pH 6-8) 0.81 5.62 -118.49 3 5 2 70 293.392 4 ↓
Mid Mid (pH 6-8) 0.81 5.1 -64.44 2 5 1 69 292.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1S)-2-imidazol-1-yl-1-m…

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) 0.81 4.97 -49.23 2 5 1 65 292.384 4 ↓
Mid Mid (pH 6-8) 0.81 6 -130.35 3 5 2 70 293.392 4 ↓
Mid Mid (pH 6-8) 0.81 5.49 -66.37 2 5 1 69 292.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-2,3-dihydrobenzothiophen-3-amine (3R)-N-[(1R)-2-imidazol-1-yl-1-m…

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) 0.81 4.68 -47.11 2 5 1 65 292.384 4 ↓
Mid Mid (pH 6-8) 0.81 4.17 -18.14 1 5 0 64 291.376 4 ↓
Mid Mid (pH 6-8) 0.81 5.53 -136.5 3 5 2 70 293.392 4 ↓

Parameters Provided:

ring.id = 544450
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 = 544450 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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