UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,7-dimethyl-N-[(1S)-1-methyl-2-(3-thienyl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[(1S)-1-methyl-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) 2.44 10.25 -95.6 3 4 2 43 318.49 4 ↓
Hi High (pH 8-9.5) 2.44 7.73 -7.77 1 4 0 41 316.474 4 ↓
Mid Mid (pH 6-8) 2.44 9.84 -45.7 2 4 1 42 317.482 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-N-[(1R)-1-methyl-2-(3-thienyl)ethyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine 2,7-dimethyl-N-[(1R)-1-methyl-2-…

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) 2.44 10.26 -94.95 3 4 2 43 318.49 4 ↓
Hi High (pH 8-9.5) 2.44 7.73 -7.85 1 4 0 41 316.474 4 ↓
Mid Mid (pH 6-8) 2.44 9.85 -45.39 2 4 1 42 317.482 4 ↓

Parameters Provided:

ring.id = 416671
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 = 416671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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