UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-amino-4-bromo-pyrazol-1-yl)-N-cycloheptyl-acetamide 2-(3-amino-4-bromo-pyrazol-1-yl)…

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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) 2.25 4.28 -14.74 3 5 0 73 315.215 3 ↓

Analogs

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Popular Name: 1-[2-(cycloheptylamino)-2-oxo-ethyl]-3,5-dimethyl-pyrazole-4-carboxylic 1-[2-(cycloheptylamino)-2-oxo-et…

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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) 1.85 6.28 -59.51 1 6 -1 87 292.359 4 ↓

Analogs

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Popular Name: N-cycloheptyl-2-(4-formyl-3,5-dimethyl-pyrazol-1-yl)acetamide N-cycloheptyl-2-(4-formyl-3,5-di…

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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) 2.06 5.57 -18.08 1 5 0 64 277.368 4 ↓

Analogs

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Popular Name: N-cycloheptyl-2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]acetamide N-cycloheptyl-2-[4-(hydroxymethy…

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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) 1.61 3.02 -17.17 2 5 0 67 279.384 4 ↓

Analogs

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Popular Name: 2-[4-(aminomethyl)-3,5-dimethyl-pyrazol-1-yl]-N-cycloheptyl-acetamide 2-[4-(aminomethyl)-3,5-dimethyl-…

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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) 1.46 3.73 -49 4 5 1 75 279.408 4 ↓
Hi High (pH 8-9.5) 1.46 3.33 -14.21 3 5 0 73 278.4 4 ↓

Analogs

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Popular Name: N-cycloheptyl-2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]acetamide N-cycloheptyl-2-[3,5-dimethyl-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) 1.83 5.61 -43.94 3 5 1 64 293.435 5 ↓
Hi High (pH 8-9.5) 1.83 4.15 -13.44 2 5 0 59 292.427 5 ↓

Analogs

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Popular Name: 1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]cycloheptanecarboxylic 1-[[2-(3,5-dimethylpyrazol-1-yl)…

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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) -0.32 7.69 -60.49 1 6 -1 87 292.359 4 ↓

Analogs

2782540
2782540
2782544
2782544
2782545
2782545
2779274
2779274
2779275
2779275

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Popular Name: (2S)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-cycloheptyl-propionamide (2S)-2-(4-bromo-3-methyl-pyrazol…

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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) 3.23 -1.15 -11.77 1 4 0 46 328.254 3 ↓

Analogs

2782544
2782544
2782545
2782545
2779274
2779274
2779275
2779275

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Popular Name: (2R)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-cycloheptyl-propionamide (2R)-2-(4-bromo-3-methyl-pyrazol…

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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) 3.23 -1.15 -11.93 1 4 0 46 328.254 3 ↓

Parameters Provided:

ring.id = 46496
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 = 46496 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46496&filter.purchasability=annotated

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