UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(3-pyridyl)indoline 5-(3-pyridyl)indoline

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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) 2.49 5.33 -6.05 1 2 0 25 196.253 1 ↓
Lo Low (pH 4.5-6) 2.49 5.79 -33.72 2 2 1 26 197.261 1 ↓

Analogs

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Popular Name: 5-(5-fluoro-3-pyridyl)indoline 5-(5-fluoro-3-pyridyl)indoline

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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) 2.80 5.4 -4.98 1 2 0 25 214.243 1 ↓

Analogs

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Popular Name: 5-(6-methoxy-3-pyridyl)indoline 5-(6-methoxy-3-pyridyl)indoline

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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) 2.89 3.82 -6.37 1 3 0 34 226.279 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(6-methyl-3-pyridyl)indoline 5-(6-methyl-3-pyridyl)indoline

Find On: PubMed — Wikipedia — Google

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) 2.54 5.94 -6.32 1 2 0 25 210.28 1 ↓
Lo Low (pH 4.5-6) 2.54 6.37 -30.48 2 2 1 26 211.288 1 ↓

Parameters Provided:

ring.id = 32867
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 = 32867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32867&filter.purchasability=annotated

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