UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]bicyclo[3.2.0]he (1R,5R,6R)-N-[(1S)-1-(6,7,8,9-te…

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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) 2.39 8.93 -41.16 2 4 1 47 273.404 3 ↓
Hi High (pH 8-9.5) 2.39 8.26 -9.77 1 4 0 43 272.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]bicyclo[3.2.0]he (1R,5R,6R)-N-[(1R)-1-(6,7,8,9-te…

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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) 2.39 9.03 -40.46 2 4 1 47 273.404 3 ↓
Hi High (pH 8-9.5) 2.39 8.37 -10.34 1 4 0 43 272.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]bicyclo[3.2.0]he (1R,5R,6S)-N-[(1S)-1-(6,7,8,9-te…

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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) 2.39 8.78 -42.02 2 4 1 47 273.404 3 ↓
Hi High (pH 8-9.5) 2.39 7.45 -10.31 1 4 0 43 272.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]bicyclo[3.2.0]he (1R,5R,6S)-N-[(1R)-1-(6,7,8,9-te…

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) 2.39 8.64 -41.81 2 4 1 47 273.404 3 ↓
Hi High (pH 8-9.5) 2.39 7.58 -10.8 1 4 0 43 272.396 3 ↓

Parameters Provided:

ring.id = 563926
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 = 563926 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=563926&filter.purchasability=annotated

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