UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[5-(imidazol-1-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(imidazol-1-ylmethyl)isoxa…

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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) 0.49 6.13 -90.03 3 5 2 62 208.265 5 ↓
Hi High (pH 8-9.5) 0.49 4.24 -11.07 1 5 0 56 206.249 5 ↓
Mid Mid (pH 6-8) 0.49 5.62 -50.15 2 5 1 60 207.257 5 ↓

Analogs

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Popular Name: N-[[5-(imidazol-1-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(imidazol-1-ylmethyl)isoxa…

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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) 0.99 6.88 -91.4 3 5 2 62 222.292 6 ↓
Mid Mid (pH 6-8) 0.99 6.37 -51.09 2 5 1 60 221.284 6 ↓

Analogs

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Popular Name: N-[[5-(imidazol-1-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(imidazol-1-ylmethyl)isoxa…

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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) 0.78 6.65 -88.37 3 5 2 62 222.292 5 ↓
Hi High (pH 8-9.5) 0.78 4.94 -10.93 1 5 0 56 220.276 5 ↓
Mid Mid (pH 6-8) 0.78 6.14 -48.82 2 5 1 60 221.284 5 ↓

Analogs

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Popular Name: N-[[5-(imidazol-1-ylmethyl)isoxazol-3-yl]methyl]-2-methyl-propan-2-amine N-[[5-(imidazol-1-ylmethyl)isoxa…

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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) 1.30 7.08 -87.32 3 5 2 62 236.319 5 ↓
Hi High (pH 8-9.5) 1.30 5.32 -10.72 1 5 0 56 234.303 5 ↓
Mid Mid (pH 6-8) 1.30 6.56 -46.52 2 5 1 60 235.311 5 ↓

Analogs

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Popular Name: N-[[5-(imidazol-1-ylmethyl)isoxazol-3-yl]methyl]-2-methyl-propan-1-amine N-[[5-(imidazol-1-ylmethyl)isoxa…

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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) 1.23 7.57 -91.63 3 5 2 62 236.319 6 ↓
Mid Mid (pH 6-8) 1.23 7.06 -50.85 2 5 1 60 235.311 6 ↓

Analogs

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Popular Name: N-[[5-[(2-methylimidazol-1-yl)methyl]isoxazol-3-yl]methyl]ethanamine N-[[5-[(2-methylimidazol-1-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) 0.57 5.88 -87.28 3 5 2 62 222.292 5 ↓
Hi High (pH 8-9.5) 0.57 4.02 -10.91 1 5 0 56 220.276 5 ↓
Mid Mid (pH 6-8) 0.57 5.41 -50.06 2 5 1 60 221.284 5 ↓

Analogs

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Popular Name: N-[[5-[(2-methylimidazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine N-[[5-[(2-methylimidazol-1-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) 1.08 6.62 -88.59 3 5 2 62 236.319 6 ↓
Mid Mid (pH 6-8) 1.08 6.15 -50.93 2 5 1 60 235.311 6 ↓

Analogs

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Popular Name: N-[[5-[(2-methylimidazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine N-[[5-[(2-methylimidazol-1-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) 0.87 6.39 -85.6 3 5 2 62 236.319 5 ↓
Hi High (pH 8-9.5) 0.87 4.71 -12.39 1 5 0 56 234.303 5 ↓
Mid Mid (pH 6-8) 0.87 5.93 -48.72 2 5 1 60 235.311 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[(2-methylimidazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-2-amine 2-methyl-N-[[5-[(2-methylimidazo…

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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) 1.38 6.83 -84.5 3 5 2 62 250.346 5 ↓
Hi High (pH 8-9.5) 1.38 5.12 -12.03 1 5 0 56 248.33 5 ↓
Mid Mid (pH 6-8) 1.38 6.36 -46.41 2 5 1 60 249.338 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[5-[(2-methylimidazol-1-yl)methyl]isoxazol-3-yl]methyl]propan-1-amine 2-methyl-N-[[5-[(2-methylimidazo…

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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) 1.32 7.33 -89.21 3 5 2 62 250.346 6 ↓
Mid Mid (pH 6-8) 1.32 6.85 -50.81 2 5 1 60 249.338 6 ↓

Analogs

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Popular Name: 5-[(2-isopropylimidazol-1-yl)methyl]isoxazole 5-[(2-isopropylimidazol-1-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) 1.46 6.27 -33.51 1 4 1 45 192.242 3 ↓
Mid Mid (pH 6-8) 1.46 5.76 -11.6 0 4 0 44 191.234 3 ↓

Analogs

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Popular Name: 5-[(2-propylimidazol-1-yl)methyl]isoxazole 5-[(2-propylimidazol-1-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) 1.48 6.47 -34.69 1 4 1 45 192.242 4 ↓
Mid Mid (pH 6-8) 1.48 6.1 -11.71 0 4 0 44 191.234 4 ↓

Analogs

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Popular Name: [5-[(2-propylimidazol-1-yl)methyl]isoxazol-3-yl]methanamine [5-[(2-propylimidazol-1-yl)methy…

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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) 0.90 4.42 -93.03 4 5 2 73 222.292 5 ↓
Hi High (pH 8-9.5) 0.90 3.65 -12.66 2 5 0 70 220.276 5 ↓
Mid Mid (pH 6-8) 0.90 4.05 -56.37 3 5 1 72 221.284 5 ↓

Parameters Provided:

ring.id = 260460
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 = 260460 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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