UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19726232
19726232

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Popular Name: (2S)-2-cyclobutyl-2-tetralin-6-yl-ethanamine (2S)-2-cyclobutyl-2-tetralin-6-y…

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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) 3.41 8.32 -46.47 3 1 1 28 230.375 3 ↓

Analogs

19726231
19726231

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclobutyl-2-tetralin-6-yl-ethanamine (2R)-2-cyclobutyl-2-tetralin-6-y…

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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) 3.41 8.11 -43.57 3 1 1 28 230.375 3 ↓

Analogs

19726518
19726518

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Popular Name: (2S)-2-cyclobutyl-2-tetralin-6-yl-acetic (2S)-2-cyclobutyl-2-tetralin-6-y…

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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) 3.85 9.92 -52.63 0 2 -1 40 243.326 3 ↓

Analogs

19726517
19726517

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Popular Name: (2R)-2-cyclobutyl-2-tetralin-6-yl-acetic (2R)-2-cyclobutyl-2-tetralin-6-y…

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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) 3.85 9.88 -50.66 0 2 -1 40 243.326 3 ↓

Analogs

40242560
40242560
32015959
32015959
32015958
32015958
32101880
32101880

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Popular Name: (R)-cyclobutyl(tetralin-6-yl)methanol (R)-cyclobutyl(tetralin-6-yl)met…

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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) 3.35 7.34 -2.97 1 1 0 20 216.324 2 ↓

Analogs

40242560
40242560
32015959
32015959
32015958
32015958
32101880
32101880

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-cyclobutyl(tetralin-6-yl)methanol (S)-cyclobutyl(tetralin-6-yl)met…

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) 3.35 7.67 -2.78 1 1 0 20 216.324 2 ↓

Parameters Provided:

ring.id = 38244
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 = 38244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=38244&filter.purchasability=annotated

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