UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-ethoxy-1-piperidyl)-(1-methoxy-3-isoquinolyl)methanone (4-ethoxy-1-piperidyl)-(1-methox…

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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) 2.14 6.63 -9.36 0 5 0 52 314.385 4 ↓

Analogs

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Popular Name: N-[[1-(1-methoxyisoquinoline-3-carbonyl)-4-piperidyl]methyl]acetamide N-[[1-(1-methoxyisoquinoline-3-c…

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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) 2.04 5.72 -16.04 1 6 0 72 341.411 4 ↓

Analogs

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Popular Name: 2-[1-(1-methoxyisoquinoline-3-carbonyl)-4-piperidyl]acetamide 2-[1-(1-methoxyisoquinoline-3-ca…

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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) 2.08 4.03 -14.57 2 6 0 86 327.384 4 ↓

Analogs

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Popular Name: N-[[(2R)-1-(1-methoxyisoquinoline-3-carbonyl)-2-piperidyl]methyl]methanesulfonamide N-[[(2R)-1-(1-methoxyisoquinolin…

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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) 2.18 4.69 -16.55 1 7 0 89 377.466 5 ↓

Analogs

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Popular Name: N-[[(2S)-1-(1-methoxyisoquinoline-3-carbonyl)-2-piperidyl]methyl]methanesulfonamide N-[[(2S)-1-(1-methoxyisoquinolin…

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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) 2.18 3.84 -12.31 1 7 0 89 377.466 5 ↓

Analogs

37987882
37987882
37987883
37987883

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Popular Name: (1-chloro-3-isoquinolyl)-(4-methoxy-1-piperidyl)methanone (1-chloro-3-isoquinolyl)-(4-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) 2.39 7.1 -8.31 0 4 0 42 304.777 2 ↓

Parameters Provided:

ring.id = 183847
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 = 183847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=183847&filter.purchasability=annotated

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