UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-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) 0.18 5.49 -65.54 2 5 1 69 306.411 4 ↓
Hi High (pH 8-9.5) 0.18 4.98 -15.38 1 5 0 64 305.403 4 ↓
Mid Mid (pH 6-8) 0.18 6 -132.63 3 5 2 70 307.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-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) 0.18 5.87 -67.84 2 5 1 69 306.411 4 ↓
Hi High (pH 8-9.5) 0.18 5.02 -19.06 1 5 0 64 305.403 4 ↓
Mid Mid (pH 6-8) 0.18 6.39 -132.93 3 5 2 70 307.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-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) 0.18 6.14 -67.8 2 5 1 69 306.411 4 ↓
Hi High (pH 8-9.5) 0.18 5.39 -16.58 1 5 0 64 305.403 4 ↓
Mid Mid (pH 6-8) 0.18 6.65 -130.74 3 5 2 70 307.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-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) 0.18 5.22 -64.73 2 5 1 69 306.411 4 ↓
Hi High (pH 8-9.5) 0.18 5.05 -18.12 1 5 0 64 305.403 4 ↓
Mid Mid (pH 6-8) 0.18 5.73 -138.08 3 5 2 70 307.419 4 ↓

Parameters Provided:

ring.id = 564291
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 = 564291 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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