UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1,1-dioxo-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3-dihydrobenzothiophen-3-amine (3S)-1,1-dioxo-N-[(4R)-4,5,6,7-t…

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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) 1.89 4.74 -13.76 1 3 0 46 319.451 2 ↓
Lo Low (pH 4.5-6) 1.89 4.72 -55.14 2 3 1 51 320.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3-dihydrobenzothiophen-3-amine (3R)-1,1-dioxo-N-[(4R)-4,5,6,7-t…

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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) 1.89 4.88 -13.12 1 3 0 46 319.451 2 ↓
Lo Low (pH 4.5-6) 1.89 5.86 -60.99 2 3 1 51 320.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3-dihydrobenzothiophen-3-amine (3S)-1,1-dioxo-N-[(4S)-4,5,6,7-t…

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) 1.89 4.89 -15.06 1 3 0 46 319.451 2 ↓
Lo Low (pH 4.5-6) 1.89 5.77 -54.26 2 3 1 51 320.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1,1-dioxo-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-2,3-dihydrobenzothiophen-3-amine (3R)-1,1-dioxo-N-[(4S)-4,5,6,7-t…

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) 1.89 4.62 -13.19 1 3 0 46 319.451 2 ↓
Lo Low (pH 4.5-6) 1.89 5.54 -56.36 2 3 1 51 320.459 2 ↓

Parameters Provided:

ring.id = 211876
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 = 211876 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211876&filter.purchasability=annotated

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