UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[5-(3-hydroxyprop-1-ynyl)-2-thienyl]methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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) 2.47 6.47 -10.99 1 3 0 41 297.379 1 ↓

Analogs

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Popular Name: (5-bromo-2-thienyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (5-bromo-2-thienyl)-(7-hydroxy-3…

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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) 3.10 5.33 -7.92 1 3 0 41 338.226 1 ↓

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-(5-ethyl-4-methyl-2-thienyl)methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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) 3.84 9.65 -8.46 0 2 0 20 285.412 2 ↓

Analogs

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Popular Name: 2-[(1S)-2-(4-ethyl-5-methyl-thiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acet 2-[(1S)-2-(4-ethyl-5-methyl-thio…

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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) 3.05 10.22 -66.47 0 6 -1 79 402.492 6 ↓

Analogs

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Popular Name: 2-[(1R)-2-(4-ethyl-5-methyl-thiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acet 2-[(1R)-2-(4-ethyl-5-methyl-thio…

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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) 3.05 9.97 -73.3 0 6 -1 79 402.492 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.61 11.18 -11.11 0 4 0 47 361.488 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.61 11.23 -13.36 0 4 0 47 361.488 5 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-2-thienyl)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) 2.90 7.05 -8.83 2 3 0 46 286.4 2 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-thienyl)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) 2.84 6.07 -10.18 2 3 0 46 337.242 1 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-2-thienyl)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) 2.48 6.22 -8.72 2 3 0 46 272.373 1 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitro-2-thienyl)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) 2.18 6.33 -8.8 2 6 0 92 303.343 2 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2-thienyl)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) 2.32 6.28 -9.18 2 3 0 46 272.373 1 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-thienyl)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) 3.03 6.17 -7.19 2 3 0 46 337.242 1 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-chloro-2-thienyl)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) 2.90 6.07 -7.24 2 3 0 46 292.791 1 ↓

Analogs

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Popular Name: (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethyl-2-thienyl)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) 2.94 6.96 -8.2 2 3 0 46 286.4 2 ↓

Analogs

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Popular Name: (3S)-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-(thiophene-2-carbonyl)-3,…

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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) 1.95 4.81 -12.13 2 4 0 63 286.356 2 ↓

Analogs

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Popular Name: (4,5-dibromo-2-thienyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (4,5-dibromo-2-thienyl)-(7-hydro…

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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) 3.83 5.93 -8.42 1 3 0 41 417.122 1 ↓

Analogs

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Popular Name: N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pent-4-enamide N-[2-(thiophene-2-carbonyl)-3,4-…

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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) 3.24 8.5 -14.57 1 4 0 49 340.448 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.06 7.82 -12.83 1 6 0 76 358.419 5 ↓

Analogs

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Popular Name: (5-ethyl-2-thienyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (5-ethyl-2-thienyl)-(7-hydroxy-3…

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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) 2.96 6.19 -9.47 1 3 0 41 287.384 2 ↓

Parameters Provided:

ring.id = 7904
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 = 7904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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