UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,3S)-1-ethynyl-3-[(2S)-6-methoxytetralin-2-yl]-2,2-dimethyl-cyclopentan-1-ol (1R,3S)-1-ethynyl-3-[(2S)-6-meth…

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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) 4.55 7.96 -7.16 1 2 0 29 298.426 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-1-ethynyl-3-[(2R)-6-methoxytetralin-2-yl]-2,2-dimethyl-cyclopentan-1-ol (1R,3S)-1-ethynyl-3-[(2R)-6-meth…

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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) 4.55 7.94 -7.22 1 2 0 29 298.426 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-ethynyl-3-[(2S)-6-methoxytetralin-2-yl]-2,2-dimethyl-cyclopentan-1-ol (1R,3R)-1-ethynyl-3-[(2S)-6-meth…

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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) 4.55 7.94 -7.07 1 2 0 29 298.426 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-1-ethynyl-3-[(2R)-6-methoxytetralin-2-yl]-2,2-dimethyl-cyclopentan-1-ol (1R,3R)-1-ethynyl-3-[(2R)-6-meth…

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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) 4.55 7.72 -6.93 1 2 0 29 298.426 2 ↓

Analogs

33826086
33826086
33826088
33826088

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1R,3S)-3-hydroxy-2,2-dimethyl-cyclopentyl]tetralin-6-ol (2R)-2-[(1R,3S)-3-hydroxy-2,2-di…

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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) 3.78 4.78 -8.2 2 2 0 40 260.377 1 ↓

Analogs

33826086
33826086
33826088
33826088

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1R,3R)-3-hydroxy-2,2-dimethyl-cyclopentyl]tetralin-6-ol (2R)-2-[(1R,3R)-3-hydroxy-2,2-di…

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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) 3.78 4.78 -8.36 2 2 0 40 260.377 1 ↓

Analogs

33826086
33826086
33826088
33826088

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S,3S)-3-hydroxy-2,2-dimethyl-cyclopentyl]tetralin-6-ol (2R)-2-[(1S,3S)-3-hydroxy-2,2-di…

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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) 3.78 4.78 -8.34 2 2 0 40 260.377 1 ↓

Analogs

33826086
33826086
33826088
33826088

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S,3R)-3-hydroxy-2,2-dimethyl-cyclopentyl]tetralin-6-ol (2R)-2-[(1S,3R)-3-hydroxy-2,2-di…

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) 3.78 4.78 -8.1 2 2 0 40 260.377 1 ↓

Parameters Provided:

ring.id = 11725
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 = 11725 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11725&filter.purchasability=annotated

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