UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-pyrrol-1-yl-1,2,3,4-tetrahydroisoquinoline 7-pyrrol-1-yl-1,2,3,4-tetrahydro…

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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) 1.93 6 -4.86 1 2 0 17 198.269 1 ↓
Mid Mid (pH 6-8) 1.93 7.37 -46.74 2 2 1 22 199.277 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(2,5-dimethylpyrrol-1-yl)-1,2,3,4-tetrahydroisoquinoline 7-(2,5-dimethylpyrrol-1-yl)-1,2,…

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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) 2.38 7.19 -4.79 1 2 0 17 226.323 1 ↓
Lo Low (pH 4.5-6) 2.38 8.56 -47.72 2 2 1 22 227.331 1 ↓

Parameters Provided:

ring.id = 242976
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 = 242976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=242976&filter.purchasability=annotated

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