UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]pyran-4-one 5-[(4-tert-butylphenyl)methoxy]-…

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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) 4.34 13.15 -20.97 0 6 0 63 492.591 8 ↓
Mid Mid (pH 6-8) 4.34 15.43 -70.87 1 6 1 64 493.599 8 ↓

Analogs

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Popular Name: 2-[[4-[2-(2,5-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-o 2-[[4-[2-(2,5-dimethoxyphenyl)ac…

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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) 3.33 10.74 -22.96 0 8 0 81 506.599 9 ↓
Mid Mid (pH 6-8) 3.33 13.02 -69.27 1 8 1 83 507.607 9 ↓

Analogs

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Popular Name: [(1R)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenyl- [(1R)-2-[4-[[5-[(3,5-dimethylphe…

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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) 3.14 13.33 -23.12 0 8 0 89 504.583 9 ↓
Mid Mid (pH 6-8) 3.14 15.61 -70.46 1 8 1 90 505.591 9 ↓

Analogs

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Popular Name: [(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenyl- [(1S)-2-[4-[[5-[(3,5-dimethylphe…

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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) 3.14 13.22 -22.25 0 8 0 89 504.583 9 ↓
Mid Mid (pH 6-8) 3.14 15.53 -68.48 1 8 1 90 505.591 9 ↓

Analogs

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Popular Name: 5-[(2-chlorophenyl)methoxy]-2-[[4-[2-(2,5-dimethoxyphenyl)acetyl]piperazin-1-yl]methyl]pyran-4-one 5-[(2-chlorophenyl)methoxy]-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) 3.14 9.96 -20.67 0 8 0 81 512.99 9 ↓
Mid Mid (pH 6-8) 3.14 12.25 -66.35 1 8 1 83 513.998 9 ↓

Analogs

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Popular Name: [(1S)-2-[4-[[5-[(4-methylsulfanylphenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phe [(1S)-2-[4-[[5-[(4-methylsulfany…

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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) 2.75 13.11 -24.13 0 8 0 89 522.623 10 ↓
Mid Mid (pH 6-8) 2.75 15.38 -71.06 1 8 1 90 523.631 10 ↓

Analogs

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Popular Name: [(1R)-2-[4-[[5-[(4-methylsulfanylphenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phe [(1R)-2-[4-[[5-[(4-methylsulfany…

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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) 2.75 13.07 -24.07 0 8 0 89 522.623 10 ↓
Mid Mid (pH 6-8) 2.75 15.34 -72.2 1 8 1 90 523.631 10 ↓

Parameters Provided:

ring.id = 96777
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 = 96777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=96777&filter.purchasability=annotated

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