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) 1.47 6.15 -39.84 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.47 4.24 -4.9 1 5 0 51 284.4 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) 1.47 6.07 -44.23 2 5 1 52 285.408 8 ↓
Hi High (pH 8-9.5) 1.47 4.15 -6.16 1 5 0 51 284.4 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(cyclopropylamino)-4-[(2R…

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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) 0.52 2.2 -43.19 4 5 1 69 256.37 6 ↓
Hi High (pH 8-9.5) 0.52 0.3 -6.98 3 5 0 68 255.362 6 ↓
Lo Low (pH 4.5-6) 0.52 3.11 -116.79 5 5 2 73 257.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanamide (2S)-2-(cyclopropylamino)-4-[(2S…

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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) 0.52 1.57 -45.22 4 5 1 69 256.37 6 ↓
Hi High (pH 8-9.5) 0.52 -0.38 -7.62 3 5 0 68 255.362 6 ↓
Lo Low (pH 4.5-6) 0.52 2.49 -119.81 5 5 2 73 257.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(2R)-2-methyl-1,4-oxazepan-4-yl]butanoic (2S)-2-(cyclopropylamino)-4-[(2R…

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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) -0.98 5.15 -35.3 2 5 0 69 256.346 6 ↓
Mid Mid (pH 6-8) -0.98 6.97 -80.93 3 5 1 70 257.354 6 ↓
Mid Mid (pH 6-8) -0.98 6.03 -48.58 2 5 0 66 256.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[(2S)-2-methyl-1,4-oxazepan-4-yl]butanoic (2S)-2-(cyclopropylamino)-4-[(2S…

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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) -0.98 4.46 -36.1 2 5 0 69 256.346 6 ↓
Mid Mid (pH 6-8) -0.98 5.41 -50.31 2 5 0 66 256.346 6 ↓
Mid Mid (pH 6-8) -0.98 6.35 -83.44 3 5 1 70 257.354 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) 1.09 6.14 -39.65 2 5 1 52 271.381 7 ↓
Hi High (pH 8-9.5) 1.09 4.25 -4.66 1 5 0 51 270.373 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) 1.09 5.53 -41.31 2 5 1 52 271.381 7 ↓
Hi High (pH 8-9.5) 1.09 3.57 -4.89 1 5 0 51 270.373 7 ↓

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) 1.11 5.44 -39.57 2 5 1 52 271.381 8 ↓
Hi High (pH 8-9.5) 1.11 3.47 -4.89 1 5 0 51 270.373 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) 1.11 5.28 -43.59 2 5 1 52 271.381 8 ↓
Hi High (pH 8-9.5) 1.11 3.22 -5.78 1 5 0 51 270.373 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-(1,4-oxazepan-4-yl)butanamide (2S)-2-(cyclopropylamino)-4-(1,4…

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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) 0.16 1.04 -41.26 4 5 1 69 242.343 6 ↓
Hi High (pH 8-9.5) 0.16 -0.95 -6.99 3 5 0 68 241.335 6 ↓
Lo Low (pH 4.5-6) 0.16 1.95 -113.59 5 5 2 73 243.351 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(1,4-oxazepan-4-yl)butanamide (2R)-2-(cyclopropylamino)-4-(1,4…

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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) 0.16 1.38 -49.34 4 5 1 69 242.343 6 ↓
Hi High (pH 8-9.5) 0.16 -0.5 -9.17 3 5 0 68 241.335 6 ↓
Lo Low (pH 4.5-6) 0.16 2.4 -115.42 5 5 2 73 243.351 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-(1,4-oxazepan-4-yl)butanoic (2S)-2-(cyclopropylamino)-4-(1,4…

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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) -1.34 3.83 -36.87 2 5 0 69 242.319 6 ↓
Mid Mid (pH 6-8) -1.34 4.91 -49.59 2 5 0 66 242.319 6 ↓
Mid Mid (pH 6-8) -1.34 5.88 -81.6 3 5 1 70 243.327 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-(1,4-oxazepan-4-yl)butanoic (2R)-2-(cyclopropylamino)-4-(1,4…

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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) -1.34 4.44 -35.27 2 5 0 69 242.319 6 ↓
Mid Mid (pH 6-8) -1.34 6.26 -80.07 3 5 1 70 243.327 6 ↓
Mid Mid (pH 6-8) -1.34 5.24 -57.25 2 5 0 66 242.319 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) 0.73 4.51 -39.87 2 5 1 52 257.354 7 ↓
Hi High (pH 8-9.5) 0.73 2.98 -6.93 1 5 0 51 256.346 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) 0.73 4.34 -43.87 2 5 1 52 257.354 7 ↓
Hi High (pH 8-9.5) 0.73 2.96 -4.59 1 5 0 51 256.346 7 ↓

Parameters Provided:

ring.id = 124812
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 = 124812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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