UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3,4-dimethoxyphenyl)BLAH (3,4-dimethoxyphenyl)BLAH

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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) 3.35 12.24 -15.46 0 6 0 62 360.417 3 ↓
Mid Mid (pH 6-8) 3.02 12.65 -11.46 1 6 0 61 360.417 3 ↓
Lo Low (pH 4.5-6) 3.35 12.77 -14.47 1 6 0 63 361.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dimethoxyphenyl)BLAH (3,4-dimethoxyphenyl)BLAH

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) 3.35 12.42 -15.81 0 6 0 62 360.417 3 ↓
Mid Mid (pH 6-8) 3.02 12.65 -11.17 1 6 0 61 360.417 3 ↓
Lo Low (pH 4.5-6) 3.35 12.95 -14.94 1 6 0 63 361.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4,5-trimethoxyphenyl)BLAH (3,4,5-trimethoxyphenyl)BLAH

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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) 3.34 12.18 -16.95 0 7 0 71 390.443 4 ↓
Mid Mid (pH 6-8) 3.34 12.71 -35.73 1 7 1 72 391.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4,5-trimethoxyphenyl)BLAH (3,4,5-trimethoxyphenyl)BLAH

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) 3.34 12.35 -16.59 0 7 0 71 390.443 4 ↓
Mid Mid (pH 6-8) 3.00 12.58 -12.07 1 7 0 70 390.443 4 ↓
Lo Low (pH 4.5-6) 3.34 12.88 -15.99 1 7 0 72 391.451 4 ↓

Parameters Provided:

ring.id = 590368
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 = 590368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=590368&filter.purchasability=annotated

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