UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(azetidin-3-yloxy)-6-bromo-3-nitro-quinoline 4-(azetidin-3-yloxy)-6-bromo-3-n…

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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 5.68 -46.01 2 6 1 85 325.142 3 ↓
Hi High (pH 8-9.5) 2.75 3.98 -5.45 1 6 0 80 324.134 3 ↓

Analogs

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Popular Name: 4-(azetidin-3-yloxy)quinoline-3-carbonitrile 4-(azetidin-3-yloxy)quinoline-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) 1.60 4.23 -46.55 2 4 1 63 226.259 2 ↓
Hi High (pH 8-9.5) 1.60 2.53 -6.82 1 4 0 58 225.251 2 ↓

Analogs

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Popular Name: 4-(azetidin-3-yloxy)quinoline-3-carboxamide 4-(azetidin-3-yloxy)quinoline-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) 0.66 1.72 -43.92 4 5 1 82 244.274 3 ↓
Hi High (pH 8-9.5) 0.66 0.03 -10.32 3 5 0 77 243.266 3 ↓
Mid Mid (pH 6-8) 0.66 2.15 -89.75 5 5 2 83 245.282 3 ↓

Analogs

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Popular Name: 4-(azetidin-3-yloxy)quinoline 4-(azetidin-3-yloxy)quinoline

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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) 1.86 4.19 -92.28 3 3 2 40 202.257 2 ↓
Mid Mid (pH 6-8) 1.86 2.49 -30 2 3 1 35 201.249 2 ↓

Analogs

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Popular Name: 4-(azetidin-3-yloxy)-2-methyl-quinoline 4-(azetidin-3-yloxy)-2-methyl-qu…

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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) 2.30 4.75 -88.78 3 3 2 40 216.284 2 ↓
Mid Mid (pH 6-8) 2.30 3.05 -26.14 2 3 1 35 215.276 2 ↓

Analogs

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Popular Name: 4-(azetidin-3-yloxy)-7-chloro-quinoline 4-(azetidin-3-yloxy)-7-chloro-qu…

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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) 2.52 4.68 -97.47 3 3 2 40 236.702 2 ↓
Hi High (pH 8-9.5) 2.52 2.57 -5.25 1 3 0 34 234.686 2 ↓
Hi High (pH 8-9.5) 2.52 2.98 -31.99 2 3 1 35 235.694 2 ↓

Parameters Provided:

ring.id = 277566
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 = 277566 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=277566&filter.purchasability=annotated

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