UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-2-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(1R,2S)-2-hydroxycyclohe…

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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) 0.27 7.4 -26.82 2 4 0 65 275.348 2 ↓

Analogs

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Popular Name: (3S)-2-[(1R,2S)-2-hydroxycyclohexyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(1R,2S)-2-hydroxycyclohe…

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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) 0.27 7.39 -27.67 2 4 0 65 275.348 2 ↓

Analogs

39120335
39120335

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Popular Name: 2-cyclohexyl-3,4-dihydro-1H-isoquinoline 2-cyclohexyl-3,4-dihydro-1H-isoq…

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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) 3.64 9.85 -33.71 1 1 1 4 216.348 1 ↓
Mid Mid (pH 6-8) 3.64 7.63 -2.15 0 1 0 3 215.34 1 ↓

Analogs

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Popular Name: 1-[(3S)-2-[(1R,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3S)-2-[(1R,3S)-3-methoxycycl…

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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) 2.64 6.05 -47.75 2 3 1 29 289.443 4 ↓
Lo Low (pH 4.5-6) 2.64 8.2 -122.17 3 3 2 30 290.451 4 ↓

Analogs

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Popular Name: 1-[(3R)-2-[(1R,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methyl-methanamine 1-[(3R)-2-[(1R,3S)-3-methoxycycl…

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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) 2.64 6.72 -43.93 2 3 1 29 289.443 4 ↓
Lo Low (pH 4.5-6) 2.64 8.63 -123.43 3 3 2 30 290.451 4 ↓

Analogs

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Popular Name: [(3R)-2-[(1S,3R)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-[(1S,3R)-3-methoxycycloh…

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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) 1.66 4.8 -50.09 3 3 1 40 275.416 3 ↓
Mid Mid (pH 6-8) 1.66 6.7 -131.52 4 3 2 41 276.424 3 ↓

Analogs

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Popular Name: [(3R)-2-[(1S,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-[(1S,3S)-3-methoxycycloh…

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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) 1.66 4.93 -42.67 3 3 1 40 275.416 3 ↓
Mid Mid (pH 6-8) 1.66 6.86 -122.39 4 3 2 41 276.424 3 ↓

Analogs

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Popular Name: [(3R)-2-[(1R,3R)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-[(1R,3R)-3-methoxycycloh…

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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) 1.66 4.93 -42.51 3 3 1 40 275.416 3 ↓
Mid Mid (pH 6-8) 1.66 6.85 -122.01 4 3 2 41 276.424 3 ↓

Analogs

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Popular Name: [(3R)-2-[(1R,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine [(3R)-2-[(1R,3S)-3-methoxycycloh…

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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) 1.66 4.8 -49.83 3 3 1 40 275.416 3 ↓
Mid Mid (pH 6-8) 1.66 6.7 -131.13 4 3 2 41 276.424 3 ↓

Analogs

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Popular Name: (1R)-2-[(1S,3R)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic (1R)-2-[(1S,3R)-3-methoxycyclohe…

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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) 2.30 9.1 -35.18 1 4 0 54 289.375 3 ↓

Analogs

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Popular Name: (1R)-2-[(1S,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic (1R)-2-[(1S,3S)-3-methoxycyclohe…

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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) 2.30 9.27 -41.64 1 4 0 54 289.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(1R,3R)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic (1R)-2-[(1R,3R)-3-methoxycyclohe…

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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) 2.30 9.27 -41.69 1 4 0 54 289.375 3 ↓

Analogs

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Popular Name: (1R)-2-[(1R,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic (1R)-2-[(1R,3S)-3-methoxycyclohe…

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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) 2.30 9.09 -36.72 1 4 0 54 289.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-[(1S,3R)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(1S,3R)-3-methoxycyclohe…

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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) 0.65 9.06 -29.4 1 4 0 54 289.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-[(1S,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(1S,3S)-3-methoxycyclohe…

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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) 0.65 9.19 -35.95 1 4 0 54 289.375 3 ↓

Analogs

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Popular Name: (3R)-2-[(1R,3R)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(1R,3R)-3-methoxycyclohe…

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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) 0.65 9.19 -35.78 1 4 0 54 289.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2-[(1R,3S)-3-methoxycyclohexyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(1R,3S)-3-methoxycyclohe…

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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) 0.65 9.06 -31.78 1 4 0 54 289.375 3 ↓

Analogs

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

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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 6.81 -36.64 3 3 1 40 261.389 2 ↓
Mid Mid (pH 6-8) 2.31 4.42 -4.43 2 3 0 38 260.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 6.97 -33.85 3 3 1 40 261.389 2 ↓
Mid Mid (pH 6-8) 2.31 4.56 -3.89 2 3 0 38 260.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 6.96 -33.84 3 3 1 40 261.389 2 ↓
Mid Mid (pH 6-8) 2.31 4.71 -4.06 2 3 0 38 260.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 6.8 -36.83 3 3 1 40 261.389 2 ↓
Mid Mid (pH 6-8) 2.31 4.58 -4.54 2 3 0 38 260.381 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexanol (1S,2R)-2-(6,7-dimethoxy-3,4-dih…

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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) 2.11 5.92 -40.06 2 4 1 43 292.399 3 ↓
Hi High (pH 8-9.5) 2.11 3.72 -7.88 1 4 0 42 291.391 3 ↓

Analogs

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Popular Name: (1S,2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexanol (1S,2S)-2-(6,7-dimethoxy-3,4-dih…

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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) 2.11 5.57 -38.74 2 4 1 43 292.399 3 ↓
Hi High (pH 8-9.5) 2.11 3.39 -8.01 1 4 0 42 291.391 3 ↓

Parameters Provided:

ring.id = 30716
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 = 30716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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