UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45912191
45912191
45912194
45912194
52288059
52288059
52288061
52288061
52288064
52288064

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-(1-methylcyclopropyl)ethyl]amino]azepan-2-one (3R)-3-[[(1S)-1-(1-methylcyclopr…

Find On: PubMed — Wikipedia — Google

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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) 1.25 4.45 -36.12 3 3 1 46 211.329 3 ↓
Hi High (pH 8-9.5) 1.25 4.06 -5.68 2 3 0 41 210.321 3 ↓

Analogs

45912191
45912191
45912194
45912194
52288059
52288059
52288061
52288061
52288064
52288064

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-(1-methylcyclopropyl)ethyl]amino]azepan-2-one (3R)-3-[[(1R)-1-(1-methylcyclopr…

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) 1.25 4.59 -35.84 3 3 1 46 211.329 3 ↓
Hi High (pH 8-9.5) 1.25 4.39 -5.58 2 3 0 41 210.321 3 ↓

Analogs

45912191
45912191
45912194
45912194
52288059
52288059
52288061
52288061
52288064
52288064

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S)-1-(1-methylcyclopropyl)ethyl]amino]azepan-2-one (3S)-3-[[(1S)-1-(1-methylcyclopr…

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) 1.25 4.75 -36.02 3 3 1 46 211.329 3 ↓
Hi High (pH 8-9.5) 1.25 4.31 -6.94 2 3 0 41 210.321 3 ↓

Analogs

45912191
45912191
45912194
45912194
52288059
52288059
52288061
52288061
52288064
52288064

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-1-(1-methylcyclopropyl)ethyl]amino]azepan-2-one (3S)-3-[[(1R)-1-(1-methylcyclopr…

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) 1.25 4.47 -36.21 3 3 1 46 211.329 3 ↓
Hi High (pH 8-9.5) 1.25 4.56 -7.32 2 3 0 41 210.321 3 ↓

Parameters Provided:

ring.id = 129313
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 = 129313 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129313&filter.purchasability=annotated

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