UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: MFCD21606149 MFCD21606149

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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) 0.22 5.02 -40.51 2 4 1 47 167.236 1 ↓
Hi High (pH 8-9.5) 0.22 3.75 -11.12 1 4 0 43 166.228 1 ↓

Analogs

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Popular Name: MFCD21606149 MFCD21606149

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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) 0.22 5.03 -40.3 2 4 1 47 167.236 1 ↓
Hi High (pH 8-9.5) 0.22 3.81 -10.08 1 4 0 43 166.228 1 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(4-ethyl-1,2,4-triazol-3-…

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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) 0.59 5.88 -39.97 2 4 1 47 181.263 2 ↓
Hi High (pH 8-9.5) 0.59 4.6 -10.51 1 4 0 43 180.255 2 ↓

Analogs

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Popular Name: (2R)-2-(4-ethyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(4-ethyl-1,2,4-triazol-3-…

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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) 0.59 5.95 -39.44 2 4 1 47 181.263 2 ↓
Hi High (pH 8-9.5) 0.59 4.73 -9.49 1 4 0 43 180.255 2 ↓

Analogs

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Popular Name: (2S)-2-(4-isopropyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(4-isopropyl-1,2,4-triazo…

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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) 0.95 6.32 -39.11 2 4 1 47 195.29 2 ↓
Hi High (pH 8-9.5) 0.95 5.05 -9.7 1 4 0 43 194.282 2 ↓

Analogs

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Popular Name: (2R)-2-(4-isopropyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(4-isopropyl-1,2,4-triazo…

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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) 0.95 6.32 -39.13 2 4 1 47 195.29 2 ↓
Hi High (pH 8-9.5) 0.95 5.1 -8.69 1 4 0 43 194.282 2 ↓

Analogs

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

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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 4.85 -40.35 2 4 1 47 181.263 1 ↓
Hi High (pH 8-9.5) 0.30 3.58 -11.66 1 4 0 43 180.255 1 ↓

Analogs

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

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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 4.84 -40.55 2 4 1 47 181.263 1 ↓
Hi High (pH 8-9.5) 0.30 3.62 -10.56 1 4 0 43 180.255 1 ↓

Analogs

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Popular Name: (2S)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(4-ethyl-5-methyl-1,2,4-t…

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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) 0.68 5.68 -40.02 2 4 1 47 195.29 2 ↓
Hi High (pH 8-9.5) 0.68 4.41 -11.11 1 4 0 43 194.282 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(4-ethyl-5-methyl-1,2,4-t…

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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) 0.68 5.72 -39.5 2 4 1 47 195.29 2 ↓
Hi High (pH 8-9.5) 0.68 4.5 -10.11 1 4 0 43 194.282 2 ↓

Analogs

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Popular Name: (2S)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(5-methyl-4-propyl-1,2,4-…

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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) 1.18 6.44 -39.8 2 4 1 47 209.317 3 ↓
Hi High (pH 8-9.5) 1.18 5.17 -10.57 1 4 0 43 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(5-methyl-4-propyl-1,2,4-…

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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) 1.18 6.48 -39.31 2 4 1 47 209.317 3 ↓
Hi High (pH 8-9.5) 1.18 5.26 -9.6 1 4 0 43 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)piperidine (2S)-2-(4-isopropyl-5-methyl-1,2…

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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) 1.04 5.82 -38.41 2 4 1 47 209.317 2 ↓
Hi High (pH 8-9.5) 1.04 4.57 -11.05 1 4 0 43 208.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)piperidine (2R)-2-(4-isopropyl-5-methyl-1,2…

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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) 1.04 5.83 -38.38 2 4 1 47 209.317 2 ↓
Hi High (pH 8-9.5) 1.04 4.57 -9.98 1 4 0 43 208.309 2 ↓

Parameters Provided:

ring.id = 222445
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 = 222445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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