UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(3S)-1-ethyl-3-piperidyl]-N-(2-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-ca 5-[(3S)-1-ethyl-3-piperidyl]-N-(…

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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) 0.16 1.61 -44.22 3 7 1 75 336.46 5 ↓
Hi High (pH 8-9.5) 0.16 -0.63 -12.28 2 7 0 74 335.452 5 ↓
Lo Low (pH 4.5-6) 0.16 3.75 -123.7 4 7 2 76 337.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-1-ethyl-3-piperidyl]-N-(2-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-ca 5-[(3R)-1-ethyl-3-piperidyl]-N-(…

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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) 0.16 1.59 -49.67 3 7 1 75 336.46 5 ↓
Hi High (pH 8-9.5) 0.16 -0.64 -11.87 2 7 0 74 335.452 5 ↓
Lo Low (pH 4.5-6) 0.16 3.75 -121.98 4 7 2 76 337.468 5 ↓

Parameters Provided:

ring.id = 419631
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 = 419631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=419631&filter.purchasability=annotated

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