UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl 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) 0.23 5.31 -49.34 2 7 1 86 327.43 7 ↓
Hi High (pH 8-9.5) 0.23 3.13 -15.14 1 7 0 84 326.422 7 ↓

Analogs

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Popular Name: N-isopropyl-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-piperidyl]acetamide N-isopropyl-2-[4-(5-methyl-1,3,4…

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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) 0.66 5.08 -47.98 2 5 1 59 283.421 4 ↓

Analogs

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Popular Name: 2-[1-(2-ethoxyallyl)-4-piperidyl]-5-methyl-1,3,4-thiadiazole 2-[1-(2-ethoxyallyl)-4-piperidyl…

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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) 1.68 6.57 -41.97 1 4 1 39 268.406 5 ↓

Analogs

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Popular Name: ethyl 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) -0.25 8.39 -59.08 1 6 1 74 312.415 7 ↓
Hi High (pH 8-9.5) -0.25 6.22 -22.35 0 6 0 72 311.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) -0.21 7.21 -49.67 1 6 1 74 298.388 6 ↓
Mid Mid (pH 6-8) -0.21 5.04 -12.95 0 6 0 72 297.38 6 ↓

Parameters Provided:

ring.id = 556434
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 = 556434 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=556434&filter.purchasability=annotated

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