UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-methoxyphenyl)-dimethyl-thioxo-BLAHone (4-methoxyphenyl)-dimethyl-thiox…

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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) 3.66 11.52 -42.07 0 7 -1 71 413.504 2 ↓

Analogs

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Popular Name: isopropyl-(2-methylallylthio)-phenyl-BLAHone isopropyl-(2-methylallylthio)-ph…

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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) 5.30 15.81 -12.73 0 6 0 61 452.605 5 ↓

Analogs

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Popular Name: isopropyl-(2-methylallylthio)-phenyl-BLAHone isopropyl-(2-methylallylthio)-ph…

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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) 5.30 15.73 -12.79 0 6 0 61 452.605 5 ↓

Analogs

1246603
1246603

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Popular Name: (butylthio)-isopropyl-(4-methoxyphenyl)BLAHone (butylthio)-isopropyl-(4-methoxy…

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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) 5.60 15.38 -13.16 0 7 0 71 484.647 7 ↓

Analogs

1246603
1246603

Draw Identity 99% 90% 80% 70%

Popular Name: (butylthio)-isopropyl-(4-methoxyphenyl)BLAHone (butylthio)-isopropyl-(4-methoxy…

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) 5.60 1.38 -12.55 0 7 0 70 484.647 7 ↓

Parameters Provided:

ring.id = 2096
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 = 2096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=2096&filter.purchasability=annotated

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