UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 2.01 6.82 -14.81 1 6 0 68 352.39 4 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 2.01 7.09 -15.11 1 6 0 68 352.39 4 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 2.51 7.58 -14.77 1 6 0 68 366.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 2.51 7.83 -15.06 1 6 0 68 366.417 5 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2-isopropyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 2.31 7.35 -13.32 1 6 0 68 366.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(1,3-benzodioxol-5-ylmethyl)-2-isopropyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-N-(1,3-benzodioxol-5-ylmeth…

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) 2.31 7.76 -14.04 1 6 0 68 366.417 4 ↓

Parameters Provided:

ring.id = 382149
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 = 382149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=382149&filter.purchasability=annotated

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