UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone 2-[(4R)-6,7-dihydro-4H-thieno[3,…

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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) 0.99 3.28 -11.48 1 5 0 53 324.446 4 ↓
Lo Low (pH 4.5-6) 0.99 5.49 -46.82 2 5 1 54 325.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone 2-[(4R)-6,7-dihydro-4H-thieno[3,…

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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) 0.99 3.23 -11.15 1 5 0 53 324.446 4 ↓
Lo Low (pH 4.5-6) 0.99 5.47 -47.93 2 5 1 54 325.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone 2-[(4S)-6,7-dihydro-4H-thieno[3,…

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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) 0.99 3.16 -11.16 1 5 0 53 324.446 4 ↓
Lo Low (pH 4.5-6) 0.99 5.44 -47.97 2 5 1 54 325.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone 2-[(4S)-6,7-dihydro-4H-thieno[3,…

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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) 0.99 3.25 -11.55 1 5 0 53 324.446 4 ↓
Lo Low (pH 4.5-6) 0.99 5.49 -46.8 2 5 1 54 325.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]ethan 2-[(4R)-6,7-dihydro-4H-thieno[3,…

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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) 1.44 4.87 -11.31 1 5 0 53 338.473 4 ↓
Lo Low (pH 4.5-6) 1.44 6.55 -45.76 2 5 1 54 339.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]ethan 2-[(4S)-6,7-dihydro-4H-thieno[3,…

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) 1.44 4.8 -9.89 1 5 0 53 338.473 4 ↓
Lo Low (pH 4.5-6) 1.44 6.57 -47.49 2 5 1 54 339.481 4 ↓

Parameters Provided:

ring.id = 411879
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 = 411879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=411879&filter.purchasability=annotated

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