UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(4-isoquinolyl)pyrrolidin-3-ol (3R)-3-(4-isoquinolyl)pyrrolidin…

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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) 1.34 2.29 -44.11 3 3 1 50 215.276 1 ↓
Hi High (pH 8-9.5) 1.34 0.88 -6.71 2 3 0 45 214.268 1 ↓
Lo Low (pH 4.5-6) 1.34 2.76 -89.35 4 3 2 51 216.284 1 ↓

Analogs

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Popular Name: (3S)-3-(4-isoquinolyl)pyrrolidin-3-ol (3S)-3-(4-isoquinolyl)pyrrolidin…

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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) 1.34 2.21 -44.87 3 3 1 50 215.276 1 ↓
Hi High (pH 8-9.5) 1.34 0.84 -5.91 2 3 0 45 214.268 1 ↓
Lo Low (pH 4.5-6) 1.34 2.68 -89.61 4 3 2 51 216.284 1 ↓

Analogs

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Popular Name: (3S)-3-(4-isoquinolyl)-1-methyl-pyrrolidin-3-ol (3S)-3-(4-isoquinolyl)-1-methyl-…

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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) 1.59 4.18 -36.99 2 3 1 38 229.303 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-isoquinolyl)-1-methyl-pyrrolidin-3-ol (3R)-3-(4-isoquinolyl)-1-methyl-…

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) 1.59 4.41 -40.07 2 3 1 38 229.303 1 ↓

Parameters Provided:

ring.id = 260615
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 = 260615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=260615&filter.purchasability=annotated

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