UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37097671
37097671

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Popular Name: 2-[4-[3-(cyclopropylamino)propanoyl]-1,4-diazepan-1-yl]-N,N-dimethyl-acetamide 2-[4-[3-(cyclopropylamino)propan…

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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) -0.84 6.56 -98.46 3 6 2 62 298.431 6 ↓
Hi High (pH 8-9.5) -0.84 4.84 -50.67 2 6 1 60 297.423 6 ↓

Analogs

37097671
37097671

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[3-(cyclopropylamino)propanoyl]-1,4-diazepan-1-yl]acetamide 2-[4-[3-(cyclopropylamino)propan…

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) -1.02 3.17 -94.28 5 6 2 84 270.377 6 ↓
Hi High (pH 8-9.5) -1.02 1.56 -47.67 4 6 1 83 269.369 6 ↓

Analogs

40541215
40541215
48427842
48427842

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Popular Name: 3-(cyclopropylamino)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one 3-(cyclopropylamino)-1-[4-(2-met…

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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) 0.23 6.19 -90.23 3 5 2 51 271.405 7 ↓

Parameters Provided:

ring.id = 578263
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 = 578263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=578263&filter.purchasability=annotated

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