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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42229421
42229421
42229425
42229425
37024057
37024057
37024059
37024059
37087274
37087274

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Popular Name: (4R)-1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydroindazol-4-amine (4R)-1-methyl-N-[(1R,5S)-8-methy…

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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) 0.77 6.72 -37.83 2 4 1 34 275.42 2 ↓
Mid Mid (pH 6-8) 0.77 5.23 -34.18 2 4 1 38 275.42 2 ↓
Lo Low (pH 4.5-6) 0.77 7.59 -101.69 3 4 2 39 276.428 2 ↓

Analogs

42229421
42229421
42229425
42229425
37024057
37024057
37024059
37024059
37087274
37087274

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4,5,6,7-tetrahydroindazol-4-amine (4S)-1-methyl-N-[(1R,5S)-8-methy…

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) 0.77 5.97 -34.08 2 4 1 34 275.42 2 ↓
Mid Mid (pH 6-8) 0.77 4.02 -41.52 2 4 1 38 275.42 2 ↓
Lo Low (pH 4.5-6) 0.77 6.38 -99.85 3 4 2 39 276.428 2 ↓

Parameters Provided:

ring.id = 141774
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 = 141774 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=141774&filter.purchasability=annotated

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