UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-((2S)PYRROLIDIN-2-YL)ISOQUINOLINE 5-((2S)PYRROLIDIN-2-YL)ISOQUINOLINE

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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) 2.15 5.82 -42.8 2 2 1 29 199.277 1 ↓
Hi High (pH 8-9.5) 2.15 4.95 -4.84 1 2 0 25 198.269 1 ↓
Lo Low (pH 4.5-6) 2.15 6.29 -87.37 3 2 2 31 200.285 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-((2R)PYRROLIDIN-2-YL)ISOQUINOLINE 5-((2R)PYRROLIDIN-2-YL)ISOQUINOLINE

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) 2.15 5.81 -42.53 2 2 1 29 199.277 1 ↓
Hi High (pH 8-9.5) 2.15 4.47 -5.22 1 2 0 25 198.269 1 ↓
Lo Low (pH 4.5-6) 2.15 6.28 -87.17 3 2 2 31 200.285 1 ↓

Parameters Provided:

ring.id = 477175
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 = 477175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=477175&filter.purchasability=annotated

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