UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-amino-1-benzyl-pyrrolo[2,3-b]quinoxaline-3-carboxylic-acid-allyl-ester 2-amino-1-benzyl-pyrrolo[2,3-b]q…

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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) 3.93 -0.26 -17.59 2 6 0 83 358.401 6 ↓

Analogs

4889336
4889336
4889337
4889337
4889338
4889338

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Popular Name: (2-methoxy-1-methyl-ethyl) (2-methoxy-1-methyl-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) 3.99 -0.06 -17.77 2 7 0 92 404.47 7 ↓

Analogs

4889337
4889337
4889338
4889338
4889335
4889335

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxy-1-methyl-ethyl) (2-methoxy-1-methyl-ethyl)

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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) 3.99 -0.06 -19.18 2 7 0 92 404.47 7 ↓

Analogs

4889338
4889338
4889335
4889335
4889336
4889336

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxy-1-methyl-ethyl) (2-methoxy-1-methyl-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) 3.99 -0.11 -17.75 2 7 0 92 404.47 7 ↓

Analogs

4889335
4889335
4889336
4889336

Draw Identity 99% 90% 80% 70%

Popular Name: (2-methoxy-1-methyl-ethyl) (2-methoxy-1-methyl-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) 3.99 -0.11 -17.65 2 7 0 92 404.47 7 ↓

Parameters Provided:

ring.id = 233197
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 = 233197 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=233197&filter.purchasability=annotated

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