UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-chloro-3-(1-isoquinolyl)-1,2,4-oxadiazole 5-chloro-3-(1-isoquinolyl)-1,2,4…

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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) 2.60 3.97 -8.89 0 4 0 52 231.642 1 ↓
Lo Low (pH 4.5-6) 2.60 4.54 -30.3 1 4 1 53 232.65 1 ↓

Analogs

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Popular Name: 3-(1-isoquinolyl)-1,2,4-oxadiazol-5-amine 3-(1-isoquinolyl)-1,2,4-oxadiazo…

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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) 1.40 1.59 -12.82 2 5 0 78 212.212 1 ↓
Lo Low (pH 4.5-6) 1.40 2.17 -31.58 3 5 1 79 213.22 1 ↓

Analogs

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Popular Name: [3-(1-isoquinolyl)-1,2,4-oxadiazol-5-yl]hydrazine [3-(1-isoquinolyl)-1,2,4-oxadiaz…

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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) 1.16 1.59 -13.06 3 6 0 90 227.227 2 ↓
Mid Mid (pH 6-8) 1.16 1.4 -54.57 4 6 1 91 228.235 2 ↓
Lo Low (pH 4.5-6) 1.16 1.97 -95.47 5 6 2 93 229.243 2 ↓

Analogs

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Popular Name: 3-(1-isoquinolyl)-1,2,4-oxadiazole-5-thiol 3-(1-isoquinolyl)-1,2,4-oxadiazo…

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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) 2.31 4 -47.55 0 4 -1 52 228.256 1 ↓
Lo Low (pH 4.5-6) 2.31 4.57 -41.68 1 4 0 53 229.264 1 ↓

Analogs

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Popular Name: 4-[3-(1-isoquinolyl)-1,2,4-oxadiazol-5-yl]butan-1-amine 4-[3-(1-isoquinolyl)-1,2,4-oxadi…

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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) 1.56 3.9 -53.3 3 5 1 79 269.328 5 ↓
Lo Low (pH 4.5-6) 1.56 4.46 -86.24 4 5 2 81 270.336 5 ↓

Parameters Provided:

ring.id = 262855
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 = 262855 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=262855&filter.purchasability=annotated

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