UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13009278
13009278

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Popular Name: [(1S)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-propyl-BLAHone [(1S)-1-(3-isopropyl-1,2,4-oxadi…

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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) 4.36 10.03 -10.43 0 6 0 74 404.561 6 ↓

Analogs

13009276
13009276

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Popular Name: [(1R)-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-propyl-BLAHone [(1R)-1-(3-isopropyl-1,2,4-oxadi…

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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) 4.36 10.04 -10.47 0 6 0 74 404.561 6 ↓

Analogs

13009281
13009281

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Popular Name: [(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-(3-methoxypropyl)BLAHone [(1R)-1-(3-butyl-1,2,4-oxadiazol…

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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) 4.32 10.2 -11.69 0 7 0 83 448.614 10 ↓

Analogs

13009279
13009279

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Popular Name: [(1S)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-(3-methoxypropyl)BLAHone [(1S)-1-(3-butyl-1,2,4-oxadiazol…

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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) 4.32 10.2 -11.75 0 7 0 83 448.614 10 ↓

Analogs

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Popular Name: (3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl-(2-methoxyethyl)BLAHone (3-ethyl-1,2,4-oxadiazol-5-yl)me…

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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) 2.62 7.1 -11.58 0 7 0 83 392.506 7 ↓

Analogs

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Popular Name: (3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl-pentyl-BLAHone (3-isopropyl-1,2,4-oxadiazol-5-y…

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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) 5.06 10.62 -11.29 0 6 0 74 418.588 8 ↓

Analogs

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Popular Name: (3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl-methyl-BLAHone (3-tert-butyl-1,2,4-oxadiazol-5-…

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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) 3.79 7.99 -11.98 0 6 0 74 376.507 4 ↓

Parameters Provided:

ring.id = 109619
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 = 109619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=109619&filter.purchasability=annotated

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