UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,5S)-N-isopropyl-8-methyl-3-(4-methylthiazol-2-yl)-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-isopropyl-8-methyl-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) 2.12 4.7 -27.02 2 3 1 33 280.461 3 ↓
Hi High (pH 8-9.5) 2.12 7.8 -33.28 2 3 1 29 280.461 3 ↓
Mid Mid (pH 6-8) 2.12 7.06 -96.51 3 3 2 34 281.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-isopropyl-3-(4-isopropylthiazol-2-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-isopropyl-3-(4-isoprop…

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) 3.17 5.77 -26.62 2 3 1 33 308.515 4 ↓
Hi High (pH 8-9.5) 3.17 8.95 -32.88 2 3 1 29 308.515 4 ↓
Mid Mid (pH 6-8) 3.17 8.33 -96.86 3 3 2 34 309.523 4 ↓

Parameters Provided:

ring.id = 520614
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 = 520614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=520614&filter.purchasability=annotated

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