UCSF
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Analogs

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Popular Name: (4R)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazolidine-4-carboxamide (4R)-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) 0.65 3.49 -10.59 2 3 0 41 268.407 2 ↓
Mid Mid (pH 6-8) 0.65 4.7 -40.67 3 3 1 46 269.415 2 ↓

Analogs

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Popular Name: (4R)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazolidine-4-carboxamide (4R)-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) 0.65 3.32 -10.64 2 3 0 41 268.407 2 ↓
Mid Mid (pH 6-8) 0.65 4.53 -41.85 3 3 1 46 269.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazolidine-4-carboxamide (4S)-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) 0.65 3.31 -7.66 2 3 0 41 268.407 2 ↓
Mid Mid (pH 6-8) 0.65 4.68 -40.95 3 3 1 46 269.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazolidine-4-carboxamide (4S)-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) 0.65 3.16 -7.99 2 3 0 41 268.407 2 ↓
Mid Mid (pH 6-8) 0.65 4.53 -41.63 3 3 1 46 269.415 2 ↓

Parameters Provided:

ring.id = 212109
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 = 212109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212109&filter.purchasability=annotated

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