UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-2-[(5-chloro-2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(5-chloro-2-thienyl)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) 1.61 10.73 -25.29 1 3 0 45 307.802 3 ↓
Hi High (pH 8-9.5) 1.61 8.57 -44.24 0 3 -1 43 306.794 3 ↓

Analogs

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Popular Name: (3S)-2-[(5-chloro-2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(5-chloro-2-thienyl)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) 1.61 10.71 -30.1 1 3 0 45 307.802 3 ↓
Hi High (pH 8-9.5) 1.61 8.5 -46.15 0 3 -1 43 306.794 3 ↓

Analogs

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Popular Name: (3R)-2-[(3-bromo-2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(3-bromo-2-thienyl)methy…

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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 10.64 -27.01 1 3 0 45 352.253 3 ↓
Mid Mid (pH 6-8) 1.54 8.39 -47.79 0 3 -1 43 351.245 3 ↓

Analogs

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Popular Name: (3S)-2-[(3-bromo-2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(3-bromo-2-thienyl)methy…

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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 10.41 -23.6 1 3 0 45 352.253 3 ↓
Mid Mid (pH 6-8) 1.54 8.22 -47.25 0 3 -1 43 351.245 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-(3-methyl-2-thienyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1R)-1-(3-methyl-2-thienyl)et…

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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) 3.40 8.62 -33.58 3 2 1 30 273.425 2 ↓
Mid Mid (pH 6-8) 3.40 6.38 -4.81 2 2 0 29 272.417 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(3-methyl-2-thienyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1S)-1-(3-methyl-2-thienyl)et…

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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) 3.40 8.62 -33.22 3 2 1 30 273.425 2 ↓
Mid Mid (pH 6-8) 3.40 6.37 -4.22 2 2 0 29 272.417 2 ↓

Analogs

41201933
41201933

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Popular Name: 2-[(1S)-1-(2-thienyl)propyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1S)-1-(2-thienyl)propyl]-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) 3.53 6.49 -3.92 2 2 0 29 272.417 3 ↓
Mid Mid (pH 6-8) 3.53 8.74 -33.32 3 2 1 30 273.425 3 ↓

Analogs

41201930
41201930

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Popular Name: 2-[(1R)-1-(2-thienyl)propyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1R)-1-(2-thienyl)propyl]-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) 3.53 6.11 -4.25 2 2 0 29 272.417 3 ↓
Mid Mid (pH 6-8) 3.53 8.68 -33.71 3 2 1 30 273.425 3 ↓

Analogs

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Popular Name: (3R)-2-[(5-chloro-2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3R)-2-[(5-chloro-2-thienyl)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) 3.11 4.58 -8.15 2 3 0 46 306.818 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-(5-ethyl-2-thienyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1R)-1-(5-ethyl-2-thienyl)eth…

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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) 3.82 9.7 -33.72 3 2 1 30 287.452 3 ↓
Mid Mid (pH 6-8) 3.82 7.45 -4.77 2 2 0 29 286.444 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-(5-ethyl-2-thienyl)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine 2-[(1S)-1-(5-ethyl-2-thienyl)eth…

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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) 3.82 9.71 -33.29 3 2 1 30 287.452 3 ↓
Mid Mid (pH 6-8) 3.82 7.46 -4.12 2 2 0 29 286.444 3 ↓

Analogs

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Popular Name: (3S)-2-[(5-bromo-2-thienyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (3S)-2-[(5-bromo-2-thienyl)methy…

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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 4.67 -9.85 2 3 0 46 351.269 3 ↓

Analogs

43239296
43239296
43239300
43239300
43239303
43239303
43239305
43239305
43239308
43239308

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Popular Name: (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-2-thienyl)ethanamine (2R)-2-(3,4-dihydro-1H-isoquinol…

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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) 2.24 6.32 -49 3 2 1 31 273.425 3 ↓
Hi High (pH 8-9.5) 2.24 5.99 -3.94 2 2 0 29 272.417 3 ↓

Analogs

43239296
43239296
43239300
43239300
43239303
43239303
43239305
43239305
43239308
43239308

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-2-thienyl)ethanamine (2S)-2-(3,4-dihydro-1H-isoquinol…

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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) 2.24 6.19 -47.28 3 2 1 31 273.425 3 ↓
Hi High (pH 8-9.5) 2.24 5.35 -3.77 2 2 0 29 272.417 3 ↓

Analogs

43252014
43252014
43252016
43252016
43252018
43252018
43252019
43252019
43252020
43252020

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Popular Name: (2S)-2-(5-chloro-2-thienyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (2S)-2-(5-chloro-2-thienyl)-2-(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) 2.82 5.99 -50.38 3 2 1 31 293.843 3 ↓
Hi High (pH 8-9.5) 2.82 5.21 -3.56 2 2 0 29 292.835 3 ↓

Analogs

43252014
43252014
43252016
43252016
43252018
43252018
43252019
43252019
43252020
43252020

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-chloro-2-thienyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanamine (2R)-2-(5-chloro-2-thienyl)-2-(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) 2.82 6.14 -51.79 3 2 1 31 293.843 3 ↓
Hi High (pH 8-9.5) 2.82 5.8 -3.07 2 2 0 29 292.835 3 ↓

Parameters Provided:

ring.id = 43713
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 = 43713 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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