UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(8S)-8-bicyclo[4.2.0]oc…

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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) 2.77 10.26 -43.96 2 1 1 17 270.421 3 ↓
Mid Mid (pH 6-8) 2.77 9.06 -4.32 1 1 0 12 269.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[(8R)-8-bicyclo[4.2.0]oc…

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) 2.77 10.26 -43.55 2 1 1 17 270.421 3 ↓
Mid Mid (pH 6-8) 2.77 9.07 -4.16 1 1 0 12 269.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[(8S)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[[(8S)-8-bicyclo[4.2.0]oc…

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) 2.77 10.26 -43.51 2 1 1 17 270.421 3 ↓
Mid Mid (pH 6-8) 2.77 9.18 -4.35 1 1 0 12 269.413 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[(8R)-8-bicyclo[4.2.0]octa-1(6),2,4-trienyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[[(8R)-8-bicyclo[4.2.0]oc…

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) 2.77 10.26 -43.91 2 1 1 17 270.421 3 ↓
Mid Mid (pH 6-8) 2.77 9.18 -3.61 1 1 0 12 269.413 3 ↓

Parameters Provided:

ring.id = 210725
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 = 210725 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210725&filter.purchasability=annotated

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