UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine 3-[5-(trifluoromethyl)-1H-imidaz…

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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) 0.97 3.6 -44.47 3 3 1 45 220.218 2 ↓
Hi High (pH 8-9.5) 0.97 3.04 -44.71 2 3 0 44 219.21 2 ↓

Analogs

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Popular Name: 3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine 3-[5-(trifluoromethyl)-1H-imidaz…

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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) 0.97 3.6 -44.5 3 3 1 45 220.218 2 ↓
Hi High (pH 8-9.5) 0.97 3.04 -44.73 2 3 0 44 219.21 2 ↓

Analogs

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Popular Name: (3R)-3-(4,5-dimethyl-1H-imidazol-2-yl)piperidine (3R)-3-(4,5-dimethyl-1H-imidazol…

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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) 0.28 3.8 -42.82 3 3 1 45 180.275 1 ↓
Mid Mid (pH 6-8) 0.28 4.22 -93.62 4 3 2 47 181.283 1 ↓

Analogs

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Popular Name: (3S)-3-(4,5-dimethyl-1H-imidazol-2-yl)piperidine (3S)-3-(4,5-dimethyl-1H-imidazol…

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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) 0.28 3.8 -42.83 3 3 1 45 180.275 1 ↓
Mid Mid (pH 6-8) 0.28 4.22 -93.67 4 3 2 47 181.283 1 ↓

Analogs

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Popular Name: (3R)-3-(4-ethyl-5-propyl-1H-imidazol-2-yl)piperidine (3R)-3-(4-ethyl-5-propyl-1H-imid…

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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) 1.93 6.06 -42.19 3 3 1 45 222.356 4 ↓
Mid Mid (pH 6-8) 1.93 6.44 -95.71 4 3 2 47 223.364 4 ↓
Mid Mid (pH 6-8) 1.93 5.89 -42.25 3 3 1 45 222.356 4 ↓

Analogs

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Popular Name: (3S)-3-(4-ethyl-5-propyl-1H-imidazol-2-yl)piperidine (3S)-3-(4-ethyl-5-propyl-1H-imid…

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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) 1.93 6.06 -42.16 3 3 1 45 222.356 4 ↓
Mid Mid (pH 6-8) 1.93 6.44 -95.6 4 3 2 47 223.364 4 ↓
Mid Mid (pH 6-8) 1.93 5.89 -42.1 3 3 1 45 222.356 4 ↓

Analogs

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Popular Name: (3R)-3-(5-tert-butyl-1H-imidazol-2-yl)piperidine (3R)-3-(5-tert-butyl-1H-imidazol…

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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) 1.78 5.43 -96.25 4 3 2 47 209.337 2 ↓
Mid Mid (pH 6-8) 1.78 5 -42.17 3 3 1 45 208.329 2 ↓
Mid Mid (pH 6-8) 1.78 5.18 -42.16 3 3 1 45 208.329 2 ↓

Analogs

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Popular Name: (3S)-3-(5-tert-butyl-1H-imidazol-2-yl)piperidine (3S)-3-(5-tert-butyl-1H-imidazol…

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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) 1.78 5.43 -96.3 4 3 2 47 209.337 2 ↓
Mid Mid (pH 6-8) 1.78 5 -42.17 3 3 1 45 208.329 2 ↓
Mid Mid (pH 6-8) 1.78 5.18 -42.14 3 3 1 45 208.329 2 ↓

Analogs

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Popular Name: (3R)-3-(5-isopropyl-1H-imidazol-2-yl)piperidine (3R)-3-(5-isopropyl-1H-imidazol-…

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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) 1.12 4.93 -95.83 4 3 2 47 195.31 2 ↓
Mid Mid (pH 6-8) 1.12 4.49 -42.31 3 3 1 45 194.302 2 ↓
Mid Mid (pH 6-8) 1.12 4.53 -42.6 3 3 1 45 194.302 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(5-isopropyl-1H-imidazol-2-yl)piperidine (3S)-3-(5-isopropyl-1H-imidazol-…

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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) 1.12 4.93 -95.85 4 3 2 47 195.31 2 ↓
Mid Mid (pH 6-8) 1.12 4.49 -42.28 3 3 1 45 194.302 2 ↓
Mid Mid (pH 6-8) 1.12 4.53 -42.55 3 3 1 45 194.302 2 ↓

Parameters Provided:

ring.id = 121037
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 = 121037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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