UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(4-piperidyl)isoquinoline 4-(4-piperidyl)isoquinoline

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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) 1.84 6.21 -44.66 2 2 1 29 213.304 1 ↓
Mid Mid (pH 6-8) 1.84 6.68 -90.76 3 2 2 31 214.312 1 ↓

Analogs

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Popular Name: 4-(4-isoquinolyl)-1-methyl-piperidin-4-ol 4-(4-isoquinolyl)-1-methyl-piper…

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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) 1.86 5.24 -41.77 2 3 1 38 243.33 1 ↓
Hi High (pH 8-9.5) 1.86 2.86 -5.86 1 3 0 36 242.322 1 ↓

Analogs

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Popular Name: 1-ethyl-4-(4-isoquinolyl)piperidin-4-ol 1-ethyl-4-(4-isoquinolyl)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) 2.23 5.9 -40.37 2 3 1 38 257.357 2 ↓
Hi High (pH 8-9.5) 2.23 3.67 -5.78 1 3 0 36 256.349 2 ↓

Analogs

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Popular Name: 4-(4-isoquinolyl)-1-propyl-piperidin-4-ol 4-(4-isoquinolyl)-1-propyl-piper…

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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) 2.74 6.64 -41.11 2 3 1 38 271.384 3 ↓
Hi High (pH 8-9.5) 2.74 4.42 -5.65 1 3 0 36 270.376 3 ↓

Analogs

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Popular Name: 1-isopropyl-4-(4-isoquinolyl)piperidin-4-ol 1-isopropyl-4-(4-isoquinolyl)pip…

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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 6.42 -38.54 2 3 1 38 271.384 2 ↓
Hi High (pH 8-9.5) 2.53 4.23 -5.73 1 3 0 36 270.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-isoquinolyl)piperidin-4-ol 4-(4-isoquinolyl)piperidin-4-ol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.26 3.01 -46.98 3 3 1 50 229.303 1 ↓

Parameters Provided:

ring.id = 260619
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 = 260619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=260619&filter.purchasability=annotated

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