UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36158484
36158484
36158502
36158502
4010075
4010075
4010077
4010077
4138252
4138252

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Popular Name: O3-isopropyl O3-isopropyl

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) 3.38 11.87 -21.65 0 7 0 95 401.459 6 ↓
Mid Mid (pH 6-8) 3.54 10.3 -9.94 0 7 0 95 401.459 6 ↓

Analogs

36158502
36158502
4010075
4010075
4010077
4010077
4138252
4138252
4138255
4138255

Draw Identity 99% 90% 80% 70%

Popular Name: O3-isopropyl O3-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) 3.38 12.03 -14 0 7 0 95 401.459 6 ↓
Mid Mid (pH 6-8) 3.54 11.56 -18.41 0 7 0 95 401.459 6 ↓

Analogs

4010075
4010075
4010077
4010077
4138252
4138252
4138255
4138255
36158480
36158480

Draw Identity 99% 90% 80% 70%

Popular Name: O3-isopropyl O3-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) 3.38 11.9 -18.17 0 7 0 95 401.459 6 ↓
Mid Mid (pH 6-8) 3.54 10.14 -9.27 0 7 0 95 401.459 6 ↓

Parameters Provided:

ring.id = 76816
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 = 76816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76816&filter.purchasability=annotated

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