UCSF
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Analogs

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Popular Name: 1-(3-cyclopropylpyrazol-1-yl)isoquinoline-3-carboxylic 1-(3-cyclopropylpyrazol-1-yl)iso…

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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 10.06 -56.08 0 5 -1 71 278.291 3 ↓

Analogs

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Popular Name: [1-(3-cyclopropylpyrazol-1-yl)-3-isoquinolyl]methanol [1-(3-cyclopropylpyrazol-1-yl)-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) 2.70 6.94 -9.74 1 4 0 51 265.316 3 ↓

Analogs

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Popular Name: 3-(chloromethyl)-1-(3-cyclopropylpyrazol-1-yl)isoquinoline 3-(chloromethyl)-1-(3-cyclopropy…

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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) 3.94 10.68 -9.69 0 3 0 31 283.762 3 ↓

Analogs

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Popular Name: [1-(3-cyclopropylpyrazol-1-yl)-3-isoquinolyl]methanamine [1-(3-cyclopropylpyrazol-1-yl)-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) 2.55 7.45 -50.68 3 4 1 58 265.34 3 ↓
Mid Mid (pH 6-8) 2.55 7.04 -10.15 2 4 0 57 264.332 3 ↓

Analogs

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Popular Name: 1-[1-(3-cyclopropylpyrazol-1-yl)-3-isoquinolyl]-N-methyl-methanamine 1-[1-(3-cyclopropylpyrazol-1-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) 2.92 9.32 -44.98 2 4 1 47 279.367 4 ↓
Hi High (pH 8-9.5) 2.92 7.88 -8.29 1 4 0 43 278.359 4 ↓

Parameters Provided:

ring.id = 28527
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 = 28527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=28527&filter.purchasability=annotated

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