UCSF
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Analogs

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Popular Name: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-thieno[3,2-e]pyrimidin-4-one 2-[(3-isopropyl-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) 2.46 5.42 -11.57 0 6 0 74 322.415 4 ↓

Analogs

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Popular Name: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-thieno[3,2-e]pyrimidin-4-one 2-[(3-ethyl-1,2,4-oxadiazol-5-yl…

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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) 1.98 4.96 -11.75 0 6 0 74 308.388 4 ↓

Analogs

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Popular Name: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[4,5-e 2-[(3-isopropyl-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) 4.91 7.48 -11.33 1 6 0 85 392.55 7 ↓

Analogs

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Popular Name: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[4,5-e 2-[(3-isopropyl-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) 4.91 7.57 -10.35 1 6 0 85 392.55 7 ↓

Analogs

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Popular Name: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[4,5-e]pyr 2-[(3-ethyl-1,2,4-oxadiazol-5-yl…

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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) 4.42 7.03 -11.43 1 6 0 85 378.523 7 ↓

Analogs

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Popular Name: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-methyl-5-[(2S)-2-methylbutyl]-3H-thieno[4,5-e]pyr 2-[(3-ethyl-1,2,4-oxadiazol-5-yl…

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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) 4.42 7.12 -10.4 1 6 0 85 378.523 7 ↓

Analogs

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Popular Name: 2-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-thieno[3,2-e]pyrimidin-4-one 2-[(3-isobutyl-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) 2.72 6.33 -11.24 0 6 0 74 336.442 5 ↓

Analogs

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Popular Name: 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-thieno[3,2-e]pyrimidin-4-one 2-[(3-butyl-1,2,4-oxadiazol-5-yl…

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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) 3.04 6.51 -11.48 0 6 0 74 336.442 6 ↓

Analogs

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Popular Name: 3-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-e]pyrimidin-4-one 3-methyl-2-[(3-propyl-1,2,4-oxad…

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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) 2.48 5.73 -11.45 0 6 0 74 322.415 5 ↓

Analogs

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Popular Name: 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-thieno[3,2-e]pyrimidin-4-one 2-[(3-tert-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) 3.13 5.97 -11.55 0 6 0 74 336.442 4 ↓

Parameters Provided:

ring.id = 121588
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 = 121588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=121588&filter.purchasability=annotated

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