UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2R)-2-(cyclopropylamino)-2-meth…

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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) 1.02 6.31 -16.03 1 5 0 67 251.359 6 ↓
Mid Mid (pH 6-8) 1.02 7.47 -54.48 2 5 1 71 252.367 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (2S)-2-(cyclopropylamino)-2-meth…

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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) 1.02 6.28 -14.23 1 5 0 67 251.359 6 ↓
Mid Mid (pH 6-8) 1.02 7.41 -54.42 2 5 1 71 252.367 6 ↓

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) 1.02 8.78 -42.12 2 6 1 74 285.393 9 ↓
Mid Mid (pH 6-8) 1.02 7.35 -11.79 1 6 0 69 284.385 9 ↓

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) 1.02 8.75 -45.33 2 6 1 74 285.393 9 ↓
Mid Mid (pH 6-8) 1.02 7.23 -12.32 1 6 0 69 284.385 9 ↓

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) 0.65 6.3 -12.61 1 6 0 69 270.358 8 ↓
Mid Mid (pH 6-8) 0.65 7.83 -41.97 2 6 1 74 271.366 8 ↓

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) 0.65 6.42 -12.02 1 6 0 69 270.358 8 ↓
Mid Mid (pH 6-8) 0.65 7.76 -42.65 2 6 1 74 271.366 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic (2S)-2-(cyclopropylamino)-4-[(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) -1.42 7.84 -37.33 2 6 0 87 256.331 7 ↓
Hi High (pH 8-9.5) -1.42 6.83 -49.45 1 6 -1 83 255.323 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic (2R)-2-(cyclopropylamino)-4-[(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) -1.42 7.73 -36.16 2 6 0 87 256.331 7 ↓
Hi High (pH 8-9.5) -1.42 6.82 -52.7 1 6 -1 83 255.323 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (2S)-2-(cyclopropylamino)-4-[(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) 0.08 3.92 -43.43 4 6 1 90 256.355 7 ↓
Hi High (pH 8-9.5) 0.08 2.99 -14.96 3 6 0 86 255.347 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (2R)-2-(cyclopropylamino)-4-[(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) 0.08 3.91 -43.92 4 6 1 90 256.355 7 ↓
Hi High (pH 8-9.5) 0.08 2.93 -16.54 3 6 0 86 255.347 7 ↓

Parameters Provided:

ring.id = 15227
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 = 15227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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