UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 1.96 7.69 -14.27 1 6 0 69 306.391 8 ↓
Mid Mid (pH 6-8) 1.96 9.17 -43.57 2 6 1 73 307.399 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) 1.96 7.56 -14.75 1 6 0 69 306.391 8 ↓
Mid Mid (pH 6-8) 1.96 9.09 -47.62 2 6 1 73 307.399 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoic (2S)-2-(cyclopropylamino)-4-([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) -0.12 9.07 -38.38 2 6 0 87 292.364 7 ↓
Hi High (pH 8-9.5) -0.12 8.1 -51.99 1 6 -1 82 291.356 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoic (2R)-2-(cyclopropylamino)-4-([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) -0.12 8.99 -37.91 2 6 0 87 292.364 7 ↓
Hi High (pH 8-9.5) -0.12 8.08 -55.36 1 6 -1 82 291.356 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide (2S)-2-(cyclopropylamino)-4-([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) 1.38 5.17 -45.23 4 6 1 90 292.388 7 ↓
Hi High (pH 8-9.5) 1.38 4.25 -17.27 3 6 0 85 291.38 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide (2R)-2-(cyclopropylamino)-4-([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) 1.38 5.16 -45.7 4 6 1 90 292.388 7 ↓
Hi High (pH 8-9.5) 1.38 4.18 -18.67 3 6 0 85 291.38 7 ↓

Analogs

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Popular Name: (2R)-1-(cyclopropylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol (2R)-1-(cyclopropylamino)-3-([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) 1.19 5.26 -47.39 3 5 1 67 265.362 6 ↓
Hi High (pH 8-9.5) 1.19 3.97 -12.76 2 5 0 62 264.354 6 ↓

Analogs

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Popular Name: (2S)-1-(cyclopropylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol (2S)-1-(cyclopropylamino)-3-([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) 1.19 5.29 -47.38 3 5 1 67 265.362 6 ↓
Hi High (pH 8-9.5) 1.19 3.95 -12.88 2 5 0 62 264.354 6 ↓

Analogs

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Popular Name: N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]cyclopropanamine N-[3-([1,2,4]triazolo[4,3-a]pyri…

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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) 2.10 8.48 -47.22 2 4 1 47 249.363 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)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) 2.32 7.57 -18.48 1 5 0 66 287.392 6 ↓
Mid Mid (pH 6-8) 2.32 8.73 -56.7 2 5 1 71 288.4 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)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) 2.32 7.53 -16.62 1 5 0 66 287.392 6 ↓
Mid Mid (pH 6-8) 2.32 8.67 -56.64 2 5 1 71 288.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoic (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) -0.20 9.04 -48.86 2 6 0 87 306.391 7 ↓
Hi High (pH 8-9.5) -0.20 7.93 -60.32 1 6 -1 82 305.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoic (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) -0.20 9.05 -48.85 2 6 0 87 306.391 7 ↓
Hi High (pH 8-9.5) -0.20 7.93 -57.22 1 6 -1 82 305.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide (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) 1.27 5.42 -57.11 4 6 1 90 306.415 7 ↓
Hi High (pH 8-9.5) 1.27 4.36 -19.2 3 6 0 85 305.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide (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) 1.27 5.42 -57.11 4 6 1 90 306.415 7 ↓
Hi High (pH 8-9.5) 1.27 4.3 -19.72 3 6 0 85 305.407 7 ↓

Parameters Provided:

ring.id = 146866
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 = 146866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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