UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxo-quinolizine-3-carboxylic 1-[(6-cyano-3,4-dihydro-1H-isoqu…

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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) 2.13 10.58 -81.91 0 6 -1 89 358.377 3 ↓
Mid Mid (pH 6-8) 2.13 12.86 -110.05 1 6 0 90 359.385 3 ↓

Analogs

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Popular Name: 1-[[(3S)-3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[(3S)-3-ethoxycarbonyl-3,4-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) 2.63 11.65 -89.37 0 7 -1 91 405.43 6 ↓

Analogs

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Popular Name: 1-[[(3R)-3-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[(3R)-3-ethoxycarbonyl-3,4-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) 2.63 11.65 -75.5 0 7 -1 91 405.43 6 ↓

Analogs

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Popular Name: 1-[[(4S)-4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[(4S)-4-ethoxycarbonyl-3,4-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) 1.79 11.44 -80.19 0 7 -1 91 405.43 6 ↓
Mid Mid (pH 6-8) 1.79 13.71 -98.76 1 7 0 92 406.438 6 ↓

Analogs

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Popular Name: 1-[[(4R)-4-ethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[(4R)-4-ethoxycarbonyl-3,4-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) 1.79 11.64 -81.97 0 7 -1 91 405.43 6 ↓
Mid Mid (pH 6-8) 1.79 13.91 -100.96 1 7 0 92 406.438 6 ↓

Analogs

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Popular Name: 1-[[(1S)-1-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[(1S)-1-methoxycarbonyl-3,4-d…

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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) 2.45 10.78 -89.21 0 7 -1 91 391.403 5 ↓

Analogs

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Popular Name: 1-[[(1R)-1-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[(1R)-1-methoxycarbonyl-3,4-d…

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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) 2.45 10.81 -73.88 0 7 -1 91 391.403 5 ↓

Parameters Provided:

ring.id = 466002
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 = 466002 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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