UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-[(1-isopropylpyrazol-3-yl)methyl]tetralin-1-ol (1R)-1-[(1-isopropylpyrazol-3-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) 3.35 7.04 -7.37 1 3 0 38 270.376 3 ↓

Analogs

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Popular Name: (1S)-1-[(1-isopropylpyrazol-3-yl)methyl]tetralin-1-ol (1S)-1-[(1-isopropylpyrazol-3-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) 3.35 7.19 -7.79 1 3 0 38 270.376 3 ↓

Analogs

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Popular Name: (1R)-1-[(1-isopropylpyrazol-3-yl)methyl]tetralin-1-amine (1R)-1-[(1-isopropylpyrazol-3-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) 3.39 7.74 -32.18 3 3 1 45 270.4 3 ↓
Hi High (pH 8-9.5) 3.39 7.43 -5.33 2 3 0 44 269.392 3 ↓

Analogs

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Popular Name: (1S)-1-[(1-isopropylpyrazol-3-yl)methyl]tetralin-1-amine (1S)-1-[(1-isopropylpyrazol-3-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) 3.39 7.77 -33.43 3 3 1 45 270.4 3 ↓
Hi High (pH 8-9.5) 3.39 7.38 -5.33 2 3 0 44 269.392 3 ↓

Analogs

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Popular Name: [(1R)-1-[(1-isopropylpyrazol-3-yl)methyl]tetralin-1-yl]methanamine [(1R)-1-[(1-isopropylpyrazol-3-y…

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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) 2.80 7.97 -37.16 3 3 1 45 284.427 4 ↓

Analogs

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Popular Name: [(1S)-1-[(1-isopropylpyrazol-3-yl)methyl]tetralin-1-yl]methanamine [(1S)-1-[(1-isopropylpyrazol-3-y…

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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) 2.80 8.05 -48.94 3 3 1 45 284.427 4 ↓

Analogs

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Popular Name: (1R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-ol (1R)-1-[[1-[(1R)-1-methylpropyl]…

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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) 3.85 7.67 -7.24 1 3 0 38 284.403 4 ↓

Analogs

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Popular Name: (1R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-ol (1R)-1-[[1-[(1S)-1-methylpropyl]…

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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) 3.85 7.65 -7.23 1 3 0 38 284.403 4 ↓

Analogs

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Popular Name: (1S)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-ol (1S)-1-[[1-[(1R)-1-methylpropyl]…

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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) 3.85 7.81 -7.68 1 3 0 38 284.403 4 ↓

Analogs

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Popular Name: (1S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-ol (1S)-1-[[1-[(1S)-1-methylpropyl]…

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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) 3.85 7.79 -7.57 1 3 0 38 284.403 4 ↓

Analogs

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Popular Name: (1R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-amine (1R)-1-[[1-[(1R)-1-methylpropyl]…

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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) 3.89 8.37 -32.04 3 3 1 45 284.427 4 ↓
Hi High (pH 8-9.5) 3.89 8.05 -5.21 2 3 0 44 283.419 4 ↓

Analogs

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Popular Name: (1R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-amine (1R)-1-[[1-[(1S)-1-methylpropyl]…

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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) 3.89 8.35 -32.23 3 3 1 45 284.427 4 ↓
Hi High (pH 8-9.5) 3.89 8.04 -5.17 2 3 0 44 283.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-amine (1S)-1-[[1-[(1R)-1-methylpropyl]…

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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) 3.89 8.4 -33.31 3 3 1 45 284.427 4 ↓
Hi High (pH 8-9.5) 3.89 8 -5.2 2 3 0 44 283.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]tetralin-1-amine (1S)-1-[[1-[(1S)-1-methylpropyl]…

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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) 3.89 8.38 -33.42 3 3 1 45 284.427 4 ↓
Hi High (pH 8-9.5) 3.89 7.98 -5.26 2 3 0 44 283.419 4 ↓

Parameters Provided:

ring.id = 513226
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 = 513226 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513226&filter.purchasability=annotated

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