UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-methyl-N-[2-(4-methyl-1-piperidyl)ethyl]quinolin-4-amine 2-methyl-N-[2-(4-methyl-1-piperi…

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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) 3.65 9.38 -86.7 3 3 2 31 285.435 4 ↓
Hi High (pH 8-9.5) 3.65 7.14 -24.37 2 3 1 29 284.427 4 ↓

Analogs

34476205
34476205

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Popular Name: 2-methylsulfanyl-4-[2-(1-piperidyl)ethylamino]quinoline-3-carbonitrile 2-methylsulfanyl-4-[2-(1-piperid…

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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) 3.59 8.86 -41.48 2 4 1 53 327.477 5 ↓
Hi High (pH 8-9.5) 3.59 6.65 -8.84 1 4 0 52 326.469 5 ↓

Analogs

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Popular Name: 6-bromo-N4-[2-(1-piperidyl)ethyl]quinoline-3,4-diamine 6-bromo-N4-[2-(1-piperidyl)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) 3.38 7.04 -84.66 5 4 2 57 351.292 4 ↓
Hi High (pH 8-9.5) 3.38 4.38 -4.64 3 4 0 54 349.276 4 ↓
Mid Mid (pH 6-8) 3.38 6.61 -37.73 4 4 1 55 350.284 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[2-(1-piperidyl)ethyl]quinolin-4-amine 2-methyl-N-[2-(1-piperidyl)ethyl…

Find On: PubMed — Wikipedia — Google

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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) 3.41 8.77 -85.16 3 3 2 31 271.408 4 ↓
Hi High (pH 8-9.5) 3.41 6.55 -24.36 2 3 1 29 270.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-piperidyl)ethylamino]quinoline-3-carbonitrile 4-[2-(1-piperidyl)ethylamino]qui…

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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 7.8 -40.8 2 4 1 53 281.383 4 ↓
Hi High (pH 8-9.5) 2.70 5.6 -7.5 1 4 0 52 280.375 4 ↓
Lo Low (pH 4.5-6) 2.70 8.22 -86.09 3 4 2 54 282.391 4 ↓

Parameters Provided:

ring.id = 509787
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 = 509787 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=509787&filter.purchasability=annotated

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