UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-2-[(2S)-1,4-dioxane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(2S)-1,4-dioxane-2-carbo…

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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) -1.54 6.84 -66.86 0 6 -1 79 290.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(2S)-1,4-dioxane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(2S)-1,4-dioxane-2-carbo…

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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) -1.54 6.7 -65.65 0 6 -1 79 290.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-[(2R)-1,4-dioxane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(2R)-1,4-dioxane-2-carbo…

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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) -1.54 6.97 -66.46 0 6 -1 79 290.295 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(2R)-1,4-dioxane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(2R)-1,4-dioxane-2-carbo…

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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) -1.54 6.85 -66.84 0 6 -1 79 290.295 2 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-1,4-dioxan-2-yl]methanone (5-amino-3,4-dihydro-1H-isoquino…

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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) 0.12 3.72 -10.93 2 5 0 65 262.309 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-1,4-dioxan-2-yl]methanone (5-amino-3,4-dihydro-1H-isoquino…

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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) 0.12 3.76 -12.04 2 5 0 65 262.309 1 ↓

Parameters Provided:

ring.id = 129942
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 = 129942 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129942&filter.purchasability=annotated

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