UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-3-sulfonamide (3R)-N-[(4R)-4,5,6,7-tetrahydrob…

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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) 1.29 2.8 -52.85 3 4 1 63 301.457 3 ↓
Hi High (pH 8-9.5) 1.29 2.03 -10.97 2 4 0 58 300.449 3 ↓

Analogs

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Popular Name: (3R)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-3-sulfonamide (3R)-N-[(4S)-4,5,6,7-tetrahydrob…

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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) 1.29 2.72 -50.56 3 4 1 63 301.457 3 ↓
Hi High (pH 8-9.5) 1.29 1.74 -8.78 2 4 0 58 300.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-3-sulfonamide (3S)-N-[(4R)-4,5,6,7-tetrahydrob…

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) 1.29 3.36 -53.07 3 4 1 63 301.457 3 ↓
Hi High (pH 8-9.5) 1.29 1.51 -11.21 2 4 0 58 300.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]piperidine-3-sulfonamide (3S)-N-[(4S)-4,5,6,7-tetrahydrob…

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) 1.29 3.09 -50.74 3 4 1 63 301.457 3 ↓
Hi High (pH 8-9.5) 1.29 1.33 -8.99 2 4 0 58 300.449 3 ↓

Parameters Provided:

ring.id = 212412
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 = 212412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212412&filter.purchasability=annotated

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