UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-N-[(1S)-1-cyclohexylethyl]isothiochroman-4-amine (4S)-N-[(1S)-1-cyclohexylethyl]i…

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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) 4.61 9.65 -39.83 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-1-cyclohexylethyl]isothiochroman-4-amine (4S)-N-[(1R)-1-cyclohexylethyl]i…

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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) 4.61 10.38 -37.81 2 1 1 17 276.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-cyclohexylethyl]isothiochroman-4-amine (4R)-N-[(1S)-1-cyclohexylethyl]i…

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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) 4.61 10.28 -38.14 2 1 1 17 276.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-cyclohexylethyl]isothiochroman-4-amine (4R)-N-[(1R)-1-cyclohexylethyl]i…

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) 4.61 9.72 -39.27 2 1 1 17 276.469 3 ↓

Analogs

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Popular Name: (4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]isothiochroman-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) 3.99 10.07 -35.44 2 2 1 16 305.511 4 ↓
Mid Mid (pH 6-8) 3.99 8.49 -36.61 2 2 1 20 305.511 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[1-(dimethylamino)cyclohexyl]methyl]isothiochroman-4-amine (4R)-N-[[1-(dimethylamino)cycloh…

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) 3.99 9.96 -35.86 2 2 1 16 305.511 4 ↓
Mid Mid (pH 6-8) 3.99 8.62 -36.14 2 2 1 20 305.511 4 ↓

Parameters Provided:

ring.id = 220790
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 = 220790 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220790&filter.purchasability=annotated

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