UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-5-(3-thienyl)-1,5,6,8-tetrahydropyrazolo[4,3-g]quinolin-7-one (5R)-5-(3-thienyl)-1,5,6,8-tetra…

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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) 1.99 4.84 -11 2 4 0 58 269.329 1 ↓

Analogs

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Popular Name: (5S)-5-(3-thienyl)-1,5,6,8-tetrahydropyrazolo[4,3-g]quinolin-7-one (5S)-5-(3-thienyl)-1,5,6,8-tetra…

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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) 1.99 4.84 -11.02 2 4 0 58 269.329 1 ↓

Analogs

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Popular Name: (5R)-5-(6-methoxyindan-5-yl)-1,5,6,8-tetrahydropyrazolo[4,3-g]quinolin-7-one (5R)-5-(6-methoxyindan-5-yl)-1,5…

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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 7.19 -10.42 2 5 0 67 333.391 2 ↓

Analogs

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Popular Name: (5S)-5-(6-methoxyindan-5-yl)-1,5,6,8-tetrahydropyrazolo[4,3-g]quinolin-7-one (5S)-5-(6-methoxyindan-5-yl)-1,5…

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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 7.18 -10.39 2 5 0 67 333.391 2 ↓

Analogs

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Popular Name: (5R)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-1,5,6,8-tetrahydropyrazolo[4,3-g]quinolin-7-one (5R)-5-[3-(3-fluorophenyl)-1H-py…

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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) 2.53 5.53 -11.26 3 6 0 86 347.353 2 ↓

Analogs

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Popular Name: (5S)-5-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]-1,5,6,8-tetrahydropyrazolo[4,3-g]quinolin-7-one (5S)-5-[3-(3-fluorophenyl)-1H-py…

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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) 2.53 5.69 -11.43 3 6 0 86 347.353 2 ↓

Analogs

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Popular Name: (5R)-5-(5-methoxy-2-pyrazol-1-yl-phenyl)-1,5,6,8-tetrahydropyrazolo[4,3-g]quinolin-7-one (5R)-5-(5-methoxy-2-pyrazol-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) 2.33 6.48 -13.31 2 7 0 85 359.389 3 ↓

Parameters Provided:

ring.id = 408602
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 = 408602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=408602&filter.purchasability=annotated

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