UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[1-(dimethylamino)cycloh…

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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) 3.19 7.81 -35.68 2 2 1 20 293.5 4 ↓
Mid Mid (pH 6-8) 3.19 9.91 -116.51 3 2 2 21 294.508 4 ↓
Mid Mid (pH 6-8) 3.19 8.73 -33.77 2 2 1 16 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[[1-(dimethylamino)cycloh…

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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) 3.19 7.93 -35.34 2 2 1 20 293.5 4 ↓
Mid Mid (pH 6-8) 3.19 9.92 -118.47 3 2 2 21 294.508 4 ↓
Mid Mid (pH 6-8) 3.19 9.73 -33.32 2 2 1 16 293.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(cyclohexylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(cyclohexylmethyl)-4,5,6,…

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) 3.48 9.31 -39.45 2 1 1 17 250.431 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(cyclohexylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(cyclohexylmethyl)-4,5,6,…

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) 3.48 9.31 -39.49 2 1 1 17 250.431 3 ↓

Parameters Provided:

ring.id = 210541
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 = 210541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210541&filter.purchasability=annotated

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