UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-isoquinolyl)thiophene-2-carboxylic 5-(4-isoquinolyl)thiophene-2-car…

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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) 3.59 8.41 -52.57 0 3 -1 53 254.29 2 ↓
Lo Low (pH 4.5-6) 3.59 8.85 -76.24 1 3 0 54 255.298 2 ↓

Analogs

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Popular Name: 1-[5-(4-isoquinolyl)-3-thienyl]-N-methyl-methanamine 1-[5-(4-isoquinolyl)-3-thienyl]-…

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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) 3.26 7.52 -43.46 2 2 1 29 255.366 3 ↓
Lo Low (pH 4.5-6) 3.26 7.98 -87.17 3 2 2 31 256.374 3 ↓

Parameters Provided:

ring.id = 332690
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 = 332690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=332690&filter.purchasability=annotated

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