UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36161312
36161312

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Popular Name: (2S)-1-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol (2S)-1-(cyclopropylamino)-3-(1,1…

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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) -0.89 -1.68 -31.69 2 5 0 77 248.348 5 ↓
Mid Mid (pH 6-8) -0.89 -2.21 -49.96 3 5 1 74 249.356 5 ↓
Mid Mid (pH 6-8) -0.89 -0.12 -124.94 4 5 2 75 250.364 5 ↓

Analogs

36161309
36161309

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Popular Name: (2R)-1-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol (2R)-1-(cyclopropylamino)-3-(1,1…

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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) -0.89 -1.75 -32.46 2 5 0 77 248.348 5 ↓
Mid Mid (pH 6-8) -0.89 -2.3 -50.05 3 5 1 74 249.356 5 ↓
Mid Mid (pH 6-8) -0.89 -0.14 -125.08 4 5 2 75 250.364 5 ↓

Analogs

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Popular Name: N-[(2S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-propyl]cyclopropanamine N-[(2S)-3-(1,1-dioxo-1,4-thiazin…

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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) 0.50 1.86 -48.63 2 4 1 54 247.384 5 ↓
Mid Mid (pH 6-8) 0.50 3.69 -122.95 3 4 2 55 248.392 5 ↓

Analogs

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Popular Name: N-[(2R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-propyl]cyclopropanamine N-[(2R)-3-(1,1-dioxo-1,4-thiazin…

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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) 0.50 1.98 -48.53 2 4 1 54 247.384 5 ↓
Mid Mid (pH 6-8) 0.50 3.68 -122.7 3 4 2 55 248.392 5 ↓

Analogs

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Popular Name: N-[(3S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]cyclopropanamine N-[(3S)-3-(1,1-dioxo-1,4-thiazin…

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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) 0.36 1.6 -50.62 2 4 1 54 247.384 5 ↓
Mid Mid (pH 6-8) 0.36 3.3 -128.42 3 4 2 55 248.392 5 ↓

Analogs

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Popular Name: N-[(3R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]cyclopropanamine N-[(3R)-3-(1,1-dioxo-1,4-thiazin…

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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) 0.36 1.66 -50.59 2 4 1 54 247.384 5 ↓
Mid Mid (pH 6-8) 0.36 3.31 -129.18 3 4 2 55 248.392 5 ↓

Parameters Provided:

ring.id = 78914
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 = 78914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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