UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-6-amine 1-[(1-isopropylpyrazol-3-yl)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) 2.43 7.1 -8.32 2 4 0 47 270.38 3 ↓
Mid Mid (pH 6-8) 2.43 7.4 -27.23 3 4 1 48 271.388 3 ↓

Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-7-amine 1-[(1-isopropylpyrazol-3-yl)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) 2.43 7.12 -8.2 2 4 0 47 270.38 3 ↓

Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine 1-[(1-isopropylpyrazol-3-yl)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) 2.81 7.2 -8.78 2 4 0 47 270.38 3 ↓
Lo Low (pH 4.5-6) 2.81 7.07 -43.77 3 4 1 49 271.388 3 ↓

Analogs

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Popular Name: (3R)-1-[(1-isopropylpyrazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-amine (3R)-1-[(1-isopropylpyrazol-3-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) 1.72 6.37 -52.11 3 4 1 49 271.388 3 ↓
Hi High (pH 8-9.5) 1.72 6.05 -7.43 2 4 0 47 270.38 3 ↓

Analogs

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Popular Name: (3S)-1-[(1-isopropylpyrazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-amine (3S)-1-[(1-isopropylpyrazol-3-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) 1.72 6.46 -53.94 3 4 1 49 271.388 3 ↓
Hi High (pH 8-9.5) 1.72 6.14 -7.73 2 4 0 47 270.38 3 ↓

Analogs

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Popular Name: (4S)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-4-amine (4S)-1-[[1-[(1R)-1-methylpropyl]…

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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) 0.94 7.18 -48.97 3 4 1 49 285.415 4 ↓

Analogs

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Popular Name: (4S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-4-amine (4S)-1-[[1-[(1S)-1-methylpropyl]…

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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) 0.94 7.16 -49.06 3 4 1 49 285.415 4 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-6-amine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 2.93 7.73 -8.28 2 4 0 47 284.407 4 ↓
Mid Mid (pH 6-8) 2.93 8.03 -27.05 3 4 1 48 285.415 4 ↓

Analogs

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Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-6-amine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 2.93 7.71 -8.16 2 4 0 47 284.407 4 ↓
Mid Mid (pH 6-8) 2.93 7.83 -27 3 4 1 48 285.415 4 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-7-amine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 2.93 7.75 -8.14 2 4 0 47 284.407 4 ↓

Analogs

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Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-7-amine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 2.93 7.73 -8.02 2 4 0 47 284.407 4 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-5-amine 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 3.31 7.83 -8.73 2 4 0 47 284.407 4 ↓
Lo Low (pH 4.5-6) 3.31 7.7 -43.46 3 4 1 49 285.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-5-amine 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 3.31 7.81 -8.6 2 4 0 47 284.407 4 ↓
Lo Low (pH 4.5-6) 3.31 7.68 -43.62 3 4 1 49 285.415 4 ↓

Analogs

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Popular Name: (3R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-3-amine (3R)-1-[[1-[(1R)-1-methylpropyl]…

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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) 2.22 7 -52.06 3 4 1 49 285.415 4 ↓
Hi High (pH 8-9.5) 2.22 6.68 -7.37 2 4 0 47 284.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-3,4-dihydro-2H-quinolin-3-amine (3R)-1-[[1-[(1S)-1-methylpropyl]…

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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) 2.22 6.98 -52.21 3 4 1 49 285.415 4 ↓
Hi High (pH 8-9.5) 2.22 6.66 -7.25 2 4 0 47 284.407 4 ↓

Parameters Provided:

ring.id = 513007
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 = 513007 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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