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) 1.19 3.39 -26.38 2 8 0 117 310.335 5 ↓
Hi High (pH 8-9.5) 1.01 2.92 -64.66 1 8 -1 116 309.327 6 ↓
Lo Low (pH 4.5-6) 1.19 3.44 -42.69 3 8 1 119 311.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 1.19 3.48 -26.83 2 8 0 117 310.335 5 ↓
Mid Mid (pH 6-8) 1.01 3.02 -63.76 1 8 -1 116 309.327 6 ↓
Lo Low (pH 4.5-6) 1.19 3.54 -42.82 3 8 1 119 311.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 0.79 2.73 -26.97 2 8 0 117 296.308 5 ↓
Mid Mid (pH 6-8) 0.61 2.26 -63.51 1 8 -1 116 295.3 6 ↓
Lo Low (pH 4.5-6) 0.79 2.79 -43.13 3 8 1 119 297.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 0.84 3.29 -26.83 2 8 0 117 310.335 5 ↓
Hi High (pH 8-9.5) 0.66 2.86 -65.01 1 8 -1 116 309.327 6 ↓
Lo Low (pH 4.5-6) 0.84 3.35 -42.63 3 8 1 119 311.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 1.24 3.38 -25.61 2 8 0 117 310.335 5 ↓
Mid Mid (pH 6-8) 1.06 2.9 -64.28 1 8 -1 116 309.327 6 ↓
Lo Low (pH 4.5-6) 1.24 3.44 -42.26 3 8 1 119 311.343 5 ↓

Parameters Provided:

ring.id = 570562
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 = 570562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=570562&filter.purchasability=annotated

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