UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40528015
40528015
44910639
44910639
44910642
44910642
20218478
20218478
20218471
20218471

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Popular Name: N-cyclopropyl-N-ethyl-1,4-diazepane-1-sulfonamide N-cyclopropyl-N-ethyl-1,4-diazep…

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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) 0.03 2.16 -46.48 2 5 1 57 248.372 4 ↓
Hi High (pH 8-9.5) 0.03 0.97 -8.16 1 5 0 53 247.364 4 ↓

Analogs

40528015
40528015

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-methyl-1,4-diazepane-1-sulfonamide N-cyclopropyl-N-methyl-1,4-diaze…

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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) -0.35 1.41 -46.07 2 5 1 57 234.345 3 ↓
Hi High (pH 8-9.5) -0.35 0.23 -7.88 1 5 0 53 233.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-propyl-1,4-diazepane-1-sulfonamide N-cyclopropyl-N-propyl-1,4-diaze…

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) 0.53 2.92 -46.51 2 5 1 57 262.399 5 ↓
Hi High (pH 8-9.5) 0.53 1.74 -8.08 1 5 0 53 261.391 5 ↓

Parameters Provided:

ring.id = 138115
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 = 138115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138115&filter.purchasability=annotated

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