UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: isopropyl isopropyl

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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) 4.41 10.1 -12.72 1 8 0 90 467.566 7 ↓
Lo Low (pH 4.5-6) 4.41 10.77 -35.22 2 8 1 91 468.574 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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) 4.41 10.1 -12.01 1 8 0 90 467.566 7 ↓
Lo Low (pH 4.5-6) 4.41 10.76 -35.15 2 8 1 91 468.574 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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) 4.41 10.1 -12.63 1 8 0 90 467.566 7 ↓
Lo Low (pH 4.5-6) 4.41 10.77 -34.93 2 8 1 91 468.574 7 ↓

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) 3.95 10 -15.96 1 8 0 90 467.566 9 ↓
Lo Low (pH 4.5-6) 3.95 10.66 -39.41 2 8 1 91 468.574 9 ↓

Parameters Provided:

ring.id = 471848
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 = 471848 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471848&filter.purchasability=annotated

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