UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) -0.15 3.46 -53.61 2 5 1 63 289.421 8 ↓
Mid Mid (pH 6-8) -0.15 2.04 -14.14 1 5 0 59 288.413 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.15 3.47 -51.85 2 5 1 63 289.421 8 ↓
Mid Mid (pH 6-8) -0.15 1.92 -17.16 1 5 0 59 288.413 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(1-oxo-1,4-thiazinan-4-yl)butanamide (2S)-2-(cyclopropylamino)-4-(1-o…

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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) -1.10 -1.4 -53.03 4 5 1 80 260.383 6 ↓
Hi High (pH 8-9.5) -1.10 -2.41 -21.24 3 5 0 75 259.375 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(1-oxo-1,4-thiazinan-4-yl)butanamide (2R)-2-(cyclopropylamino)-4-(1-o…

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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) -1.10 -1.4 -53.66 4 5 1 80 260.383 6 ↓
Hi High (pH 8-9.5) -1.10 -2.32 -15.45 3 5 0 75 259.375 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(1-oxo-1,4-thiazinan-4-yl)butanoic (2S)-2-(cyclopropylamino)-4-(1-o…

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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) -2.60 2.42 -46.34 2 5 0 77 260.359 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(1-oxo-1,4-thiazinan-4-yl)butanoic (2R)-2-(cyclopropylamino)-4-(1-o…

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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) -2.60 2.53 -50.6 2 5 0 77 260.359 6 ↓

Analogs

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Popular Name: methyl methyl

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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) -0.53 2.44 -53.96 2 5 1 63 275.394 7 ↓
Mid Mid (pH 6-8) -0.53 1.55 -17.14 1 5 0 59 274.386 7 ↓

Analogs

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Popular Name: methyl methyl

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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) -0.53 2.44 -51.88 2 5 1 63 275.394 7 ↓
Mid Mid (pH 6-8) -0.53 1.63 -15.13 1 5 0 59 274.386 7 ↓

Analogs

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

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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) 0.10 2.91 -48.81 2 3 1 37 231.385 5 ↓
Mid Mid (pH 6-8) 0.10 4.74 -119.04 3 3 2 38 232.393 5 ↓

Analogs

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

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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) 0.10 3.02 -47.97 2 3 1 37 231.385 5 ↓
Mid Mid (pH 6-8) 0.10 4.74 -118.67 3 3 2 38 232.393 5 ↓

Analogs

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

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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) -0.05 2.64 -44.9 2 3 1 37 231.385 5 ↓
Mid Mid (pH 6-8) -0.05 4.35 -117.84 3 3 2 38 232.393 5 ↓

Analogs

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

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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) -0.05 2.71 -44.63 2 3 1 37 231.385 5 ↓
Mid Mid (pH 6-8) -0.05 4.37 -118.16 3 3 2 38 232.393 5 ↓

Parameters Provided:

ring.id = 101326
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 = 101326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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