UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42807789
42807789
42807793
42807793
42807798
42807798
42807803
42807803

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Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(1S)-1-(3-fluorophenyl)ethyl]urea 1-[[(2R)-1,4-dioxan-2-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 3.14 -10.29 2 5 0 60 282.315 4 ↓

Analogs

42807789
42807789
42807793
42807793
42807798
42807798
42807803
42807803

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(1R)-1-(3-fluorophenyl)ethyl]urea 1-[[(2R)-1,4-dioxan-2-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 3.14 -10.47 2 5 0 60 282.315 4 ↓

Analogs

42807789
42807789
42807793
42807793
42807798
42807798
42807803
42807803

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(1S)-1-(3-fluorophenyl)ethyl]urea 1-[[(2S)-1,4-dioxan-2-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 3.2 -10.38 2 5 0 60 282.315 4 ↓

Analogs

42807789
42807789
42807793
42807793
42807798
42807798
42807803
42807803

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(1R)-1-(3-fluorophenyl)ethyl]urea 1-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 1.48 3.2 -10.2 2 5 0 60 282.315 4 ↓

Analogs

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Popular Name: 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methyl]urea 1-[[(2R)-1,4-dioxan-2-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) 1.21 3.23 -9.4 2 5 0 60 296.392 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-1,4-dioxan-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methyl]urea 1-[[(2S)-1,4-dioxan-2-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) 1.21 3.29 -9.29 2 5 0 60 296.392 5 ↓

Analogs

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Popular Name: 1-[(2-bromo-5-fluoro-phenyl)methyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea 1-[(2-bromo-5-fluoro-phenyl)meth…

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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) 1.68 2.78 -8.55 2 5 0 60 347.184 4 ↓

Analogs

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Popular Name: 1-[(2-bromo-5-fluoro-phenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea 1-[(2-bromo-5-fluoro-phenyl)meth…

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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) 1.68 2.84 -8.52 2 5 0 60 347.184 4 ↓

Analogs

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Popular Name: 1-[(4-bromo-2-chloro-phenyl)methyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea 1-[(4-bromo-2-chloro-phenyl)meth…

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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) 2.19 3.28 -8.68 2 5 0 60 363.639 4 ↓

Analogs

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Popular Name: 1-[(4-bromo-2-chloro-phenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea 1-[(4-bromo-2-chloro-phenyl)meth…

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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) 2.19 3.34 -8.29 2 5 0 60 363.639 4 ↓

Analogs

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Popular Name: 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea 1-[(1S)-1-(4-bromophenyl)ethyl]-…

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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 3.7 -8.84 2 5 0 60 343.221 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(4-bromophenyl)ethyl]-3-[[(2R)-1,4-dioxan-2-yl]methyl]urea 1-[(1R)-1-(4-bromophenyl)ethyl]-…

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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 3.7 -8.95 2 5 0 60 343.221 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea 1-[(1S)-1-(4-bromophenyl)ethyl]-…

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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 3.76 -8.87 2 5 0 60 343.221 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(4-bromophenyl)ethyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea 1-[(1R)-1-(4-bromophenyl)ethyl]-…

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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 3.76 -8.79 2 5 0 60 343.221 4 ↓

Parameters Provided:

ring.id = 543098
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 = 543098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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