UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R)-1-(2,5-dimethyl-3-thienyl)ethyl]-3-(1-piperidyl)propan-1-amine N-[(1R)-1-(2,5-dimethyl-3-thieny…

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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) 3.30 10.63 -110.01 3 2 2 21 282.497 6 ↓
Mid Mid (pH 6-8) 3.30 9.45 -35.7 2 2 1 16 281.489 6 ↓
Mid Mid (pH 6-8) 3.30 8.35 -40.98 2 2 1 20 281.489 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(2,5-dimethyl-3-thienyl)ethyl]-3-(1-piperidyl)propan-1-amine N-[(1S)-1-(2,5-dimethyl-3-thieny…

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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) 3.30 10.59 -110.35 3 2 2 21 282.497 6 ↓
Mid Mid (pH 6-8) 3.30 9.31 -34.96 2 2 1 16 281.489 6 ↓
Mid Mid (pH 6-8) 3.30 8.31 -40.97 2 2 1 20 281.489 6 ↓

Analogs

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Popular Name: (2S)-1-[(5-bromo-3-thienyl)methyl-methyl-amino]-3-(4-methyl-1-piperidyl)propan-2-ol (2S)-1-[(5-bromo-3-thienyl)methy…

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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 5.78 -37.52 2 3 1 28 362.357 6 ↓
Lo Low (pH 4.5-6) 2.80 8.14 -109.65 3 3 2 29 363.365 6 ↓

Parameters Provided:

ring.id = 25513
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 = 25513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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