UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2-pyrazol-1-ylethylamino)cinnoline-3-carbonitrile 4-(2-pyrazol-1-ylethylamino)cinn…

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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) 1.78 4.43 -17.38 1 6 0 79 264.292 4 ↓

Analogs

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Popular Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]cinnoline-3-carbonitrile 4-[2-(3,5-dimethylpyrazol-1-yl)e…

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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) 2.23 5.49 -17.38 1 6 0 79 292.346 4 ↓
Lo Low (pH 4.5-6) 2.23 5.63 -39 2 6 1 81 293.354 4 ↓

Analogs

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Popular Name: 4-[2-(4-chloropyrazol-1-yl)ethylamino]cinnoline-3-carbonitrile 4-[2-(4-chloropyrazol-1-yl)ethyl…

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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) 2.39 4.94 -17.05 1 6 0 79 298.737 4 ↓

Analogs

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Popular Name: 6-methyl-4-(2-pyrazol-1-ylethylamino)cinnoline-3-carbonitrile 6-methyl-4-(2-pyrazol-1-ylethyla…

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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) 2.21 5.08 -16.41 1 6 0 79 278.319 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]-6-methyl-cinnoline-3-carbonitrile 4-[2-(3,5-dimethylpyrazol-1-yl)e…

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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) 2.65 6.15 -16.42 1 6 0 79 306.373 4 ↓
Lo Low (pH 4.5-6) 2.65 6.29 -38.12 2 6 1 81 307.381 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-chloropyrazol-1-yl)ethylamino]-6-methyl-cinnoline-3-carbonitrile 4-[2-(4-chloropyrazol-1-yl)ethyl…

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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 5.59 -16.07 1 6 0 79 312.764 4 ↓

Parameters Provided:

ring.id = 544486
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 = 544486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=544486&filter.purchasability=annotated

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