UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43765892
43765892
43765893
43765893

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Popular Name: (2R)-2-amino-2-cyclopropyl-1-[4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-diazepan-1-yl]propan-1-one (2R)-2-amino-2-cyclopropyl-1-[4-…

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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) 0.91 5.52 -97.08 4 5 2 62 297.443 4 ↓
Hi High (pH 8-9.5) 0.91 5.71 -34.68 3 5 1 60 296.435 4 ↓

Analogs

43765892
43765892
43765893
43765893

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-1-[4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,4-diazepan-1-yl]propan-1-one (2S)-2-amino-2-cyclopropyl-1-[4-…

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) 0.91 5.44 -89.29 4 5 2 62 297.443 4 ↓
Hi High (pH 8-9.5) 0.91 5.2 -37.89 3 5 1 60 296.435 4 ↓

Parameters Provided:

ring.id = 579263
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 = 579263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579263&filter.purchasability=annotated

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