UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2,5-dichlorophenoxy)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)ethanone 2-(2,5-dichlorophenoxy)-1-(3,4-d…

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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) 3.81 8.86 -14.21 0 4 0 42 337.206 3 ↓
Lo Low (pH 4.5-6) 3.81 9.12 -38.77 1 4 1 44 338.214 3 ↓

Analogs

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Popular Name: 2-(2,4-dichlorophenoxy)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)ethanone 2-(2,4-dichlorophenoxy)-1-(3,4-d…

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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) 3.81 8.84 -16.33 0 4 0 42 337.206 3 ↓
Lo Low (pH 4.5-6) 3.81 9.1 -41.49 1 4 1 44 338.214 3 ↓

Analogs

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Popular Name: 2-(4-chlorophenoxy)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)ethanone 2-(4-chlorophenoxy)-1-(3,4-dihyd…

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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) 3.20 8.43 -14.21 0 4 0 42 302.761 3 ↓
Lo Low (pH 4.5-6) 3.20 8.83 -39.87 1 4 1 44 303.769 3 ↓

Analogs

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Popular Name: 1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-2-(4-methoxyphenoxy)ethanone 1-(3,4-dihydro-2H-1,5-naphthyrid…

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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) 2.58 7.08 -15.11 0 5 0 52 298.342 4 ↓
Lo Low (pH 4.5-6) 2.58 7.48 -40.03 1 5 1 53 299.35 4 ↓

Analogs

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Popular Name: (2S)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-2-phenoxy-propan-1-one (2S)-1-(3,4-dihydro-2H-1,5-napht…

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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) 2.88 8.23 -14.15 0 4 0 42 282.343 3 ↓
Lo Low (pH 4.5-6) 2.88 8.64 -39.29 1 4 1 44 283.351 3 ↓

Analogs

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Popular Name: (2R)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-2-phenoxy-propan-1-one (2R)-1-(3,4-dihydro-2H-1,5-napht…

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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) 2.88 8.24 -14.05 0 4 0 42 282.343 3 ↓
Lo Low (pH 4.5-6) 2.88 8.65 -39.16 1 4 1 44 283.351 3 ↓

Parameters Provided:

ring.id = 104541
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 = 104541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=104541&filter.purchasability=annotated

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