UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(2-methylp…

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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) 1.80 7.57 -51.93 2 4 1 47 245.35 5 ↓
Hi High (pH 8-9.5) 1.80 6.46 -8.15 1 4 0 42 244.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(2-methylp…

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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) 1.80 7.63 -52.73 2 4 1 47 245.35 5 ↓
Hi High (pH 8-9.5) 1.80 6.4 -7.96 1 4 0 42 244.342 5 ↓

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(2,…

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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) 2.58 8.35 -47.73 2 4 1 47 273.404 5 ↓
Hi High (pH 8-9.5) 2.58 7.58 -8.74 1 4 0 42 272.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(2,…

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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) 2.58 8.46 -48.04 2 4 1 47 273.404 5 ↓
Hi High (pH 8-9.5) 2.58 7.57 -7.35 1 4 0 42 272.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(2,…

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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) 2.58 8.5 -48.78 2 4 1 47 273.404 5 ↓
Hi High (pH 8-9.5) 2.58 7.5 -8.57 1 4 0 42 272.396 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(2,…

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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) 2.58 8.44 -48.94 2 4 1 47 273.404 5 ↓
Hi High (pH 8-9.5) 2.58 7.45 -7.67 1 4 0 42 272.396 5 ↓

Analogs

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Popular Name: (2S)-1-cyclopropyl-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-2-amine (2S)-1-cyclopropyl-N-[(2-methylp…

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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) 2.34 8.17 -52.59 2 4 1 47 259.377 6 ↓
Hi High (pH 8-9.5) 2.34 6.96 -8.07 1 4 0 42 258.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-2-amine (2R)-1-cyclopropyl-N-[(2-methylp…

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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) 2.34 8.23 -53.52 2 4 1 47 259.377 6 ↓
Hi High (pH 8-9.5) 2.34 7.2 -8.51 1 4 0 42 258.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(2,…

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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) 3.12 9 -46.67 2 4 1 47 287.431 6 ↓
Hi High (pH 8-9.5) 3.12 7.92 -8.57 1 4 0 42 286.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(2,…

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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) 3.12 8.9 -46.53 2 4 1 47 287.431 6 ↓
Hi High (pH 8-9.5) 3.12 7.81 -8.56 1 4 0 42 286.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(2,…

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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) 3.12 8.71 -45.57 2 4 1 47 287.431 6 ↓
Hi High (pH 8-9.5) 3.12 7.69 -7.08 1 4 0 42 286.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(2,…

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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) 3.12 9.11 -49.02 2 4 1 47 287.431 6 ↓
Hi High (pH 8-9.5) 3.12 8.17 -7.14 1 4 0 42 286.423 6 ↓

Parameters Provided:

ring.id = 521968
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 = 521968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521968&filter.purchasability=annotated

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