UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11842665
11842665

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Popular Name: (1S)-1-tert-butyl-2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol (1S)-1-tert-butyl-2-[(1-ethyl-3,…

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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) 4.65 2.32 -39.15 2 4 1 38 365.545 4 ↓

Analogs

11842664
11842664

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-tert-butyl-2-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol (1R)-1-tert-butyl-2-[(1-ethyl-3,…

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) 4.65 12.09 -39.48 2 4 1 38 365.545 4 ↓
Mid Mid (pH 6-8) 4.65 10.34 -8.91 1 4 0 37 364.537 4 ↓

Parameters Provided:

ring.id = 60093
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 = 60093 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60093&filter.purchasability=annotated

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