UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1-tert-butyltetrazol-5-yl)methyl]-4-methyl-piperazine 1-[(1-tert-butyltetrazol-5-yl)me…

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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) 0.30 4.47 -46.53 1 6 1 51 239.347 3 ↓
Mid Mid (pH 6-8) 0.30 3.63 -44.39 1 6 1 51 239.347 3 ↓
Mid Mid (pH 6-8) 0.30 2 -10.15 0 6 0 50 238.339 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-3-methyl-butyl]-4-methyl-piperazine 1-[(1R)-1-(1-tert-butyltetrazol-…

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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) 2.14 6.01 -38.32 1 6 1 51 295.455 5 ↓
Mid Mid (pH 6-8) 2.14 5.44 -41.66 1 6 1 51 295.455 5 ↓
Mid Mid (pH 6-8) 2.14 3.53 -9.72 0 6 0 50 294.447 5 ↓

Analogs

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Popular Name: 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)-3-methyl-butyl]-4-methyl-piperazine 1-[(1S)-1-(1-tert-butyltetrazol-…

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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) 2.14 5.95 -38.78 1 6 1 51 295.455 5 ↓
Mid Mid (pH 6-8) 2.14 5.42 -41.46 1 6 1 51 295.455 5 ↓
Mid Mid (pH 6-8) 2.14 3.48 -9.76 0 6 0 50 294.447 5 ↓

Analogs

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Popular Name: 1-[(1-isopropyltetrazol-5-yl)methyl]-4-methyl-piperazine 1-[(1-isopropyltetrazol-5-yl)met…

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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) -0.14 2.94 -48.44 1 6 1 51 225.32 3 ↓
Mid Mid (pH 6-8) -0.14 2.8 -46.45 1 6 1 51 225.32 3 ↓
Mid Mid (pH 6-8) -0.14 0.59 -10.03 0 6 0 50 224.312 3 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-[(1-propyltetrazol-5-yl)methyl]piperazine (2S,6R)-2,6-dimethyl-1-[(1-propy…

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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) 0.06 1.56 -44.14 2 6 1 63 239.347 4 ↓
Hi High (pH 8-9.5) 0.06 0.23 -10.2 1 6 0 59 238.339 4 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-[(1-propyltetrazol-5-yl)methyl]piperazine (2S,6S)-2,6-dimethyl-1-[(1-propy…

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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) 0.06 2.23 -47.83 2 6 1 63 239.347 4 ↓
Hi High (pH 8-9.5) 0.06 1.07 -8.79 1 6 0 59 238.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-[(1-propyltetrazol-5-yl)methyl]piperazine (2R,6R)-2,6-dimethyl-1-[(1-propy…

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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) 0.06 2.5 -50.25 2 6 1 63 239.347 4 ↓
Hi High (pH 8-9.5) 0.06 1.33 -8.94 1 6 0 59 238.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-1-[(1-butyltetrazol-5-yl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(1-butyltetrazol-5-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) 0.62 2.34 -44.42 2 6 1 63 253.374 5 ↓
Hi High (pH 8-9.5) 0.62 1.01 -10.25 1 6 0 59 252.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-1-[(1-butyltetrazol-5-yl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(1-butyltetrazol-5-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) 0.62 3.01 -48.11 2 6 1 63 253.374 5 ↓
Hi High (pH 8-9.5) 0.62 1.85 -8.89 1 6 0 59 252.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[(1-butyltetrazol-5-yl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(1-butyltetrazol-5-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) 0.62 3.28 -50.77 2 6 1 63 253.374 5 ↓
Hi High (pH 8-9.5) 0.62 2.11 -8.99 1 6 0 59 252.366 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1-butyltetrazol-5-yl)methyl]piperazine 1-[(1-butyltetrazol-5-yl)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) -0.04 2 -49.07 2 6 1 63 225.32 5 ↓
Hi High (pH 8-9.5) -0.04 0.66 -9.7 1 6 0 59 224.312 5 ↓

Parameters Provided:

ring.id = 23397
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 = 23397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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