UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.33 7.42 -6.29 1 3 0 38 270.376 4 ↓

Analogs

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Popular Name: (1R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.33 7.4 -6.4 1 3 0 38 270.376 4 ↓

Analogs

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Popular Name: (1S)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.33 7.17 -6.66 1 3 0 38 270.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.33 7.17 -6.64 1 3 0 38 270.376 4 ↓

Analogs

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Popular Name: (1R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]indan-1-ol (1R)-1-[[1-(1-ethylpropyl)pyrazo…

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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) 3.83 8.12 -6.02 1 3 0 38 284.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]indan-1-ol (1S)-1-[[1-(1-ethylpropyl)pyrazo…

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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) 3.83 8.13 -6.21 1 3 0 38 284.403 5 ↓

Analogs

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Popular Name: (1R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.37 7.83 -39.06 3 3 1 45 270.4 4 ↓
Hi High (pH 8-9.5) 3.37 7.61 -5.27 2 3 0 44 269.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.37 7.82 -39.29 3 3 1 45 270.4 4 ↓
Hi High (pH 8-9.5) 3.37 7.59 -5.26 2 3 0 44 269.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.37 7.57 -34.21 3 3 1 45 270.4 4 ↓
Hi High (pH 8-9.5) 3.37 7.33 -5.73 2 3 0 44 269.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]indan-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) 3.37 7.56 -34.35 3 3 1 45 270.4 4 ↓
Hi High (pH 8-9.5) 3.37 7.32 -5.71 2 3 0 44 269.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]indan-1-amine (1R)-1-[[1-(1-ethylpropyl)pyrazo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.88 8.53 -39.05 3 3 1 45 284.427 5 ↓
Hi High (pH 8-9.5) 3.88 8.6 -4.59 2 3 0 44 283.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]indan-1-amine (1S)-1-[[1-(1-ethylpropyl)pyrazo…

Find On: PubMed — Wikipedia — Google

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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) 3.88 8.54 -33.94 3 3 1 45 284.427 5 ↓
Hi High (pH 8-9.5) 3.88 8.29 -5.33 2 3 0 44 283.419 5 ↓

Parameters Provided:

ring.id = 516032
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 = 516032 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516032&filter.purchasability=annotated

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