UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]ethanone 1-[4-(1,3-benzodioxol-5-yl)thiaz…

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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) 2.06 4.45 -17.94 0 4 0 48 247.275 2 ↓

Analogs

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Popular Name: N-allyl-4-(1,3-benzodioxol-5-yl)thiazol-2-amine N-allyl-4-(1,3-benzodioxol-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) 3.06 5.49 -9.29 1 4 0 43 260.318 4 ↓
Lo Low (pH 4.5-6) 3.06 5.81 -32.68 2 4 1 45 261.326 4 ↓

Analogs

6664442
6664442

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Popular Name: 4-(1,3-benzodioxol-5-yl)-1,3-thiazole 4-(1,3-benzodioxol-5-yl)-1,3-thi…

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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) 2.43 -0.41 -9.34 0 3 0 31 205.238 1 ↓

Analogs

2582754
2582754
3676439
3676439

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Popular Name: 4-(1,3-benzodioxol-5-yl)-1,3-thiazole-2-carbaldehyde 4-(1,3-benzodioxol-5-yl)-1,3-thi…

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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) 1.95 3.74 -16.81 0 4 0 48 233.248 2 ↓

Analogs

32113859
32113859
32125841
32125841
3676442
3676442

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Popular Name: 4-(1,3-benzodioxol-5-yl)-1,3-thiazole-2-carboxylic acid 4-(1,3-benzodioxol-5-yl)-1,3-thi…

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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) 1.74 3.65 -54.94 0 5 -1 71 248.239 2 ↓

Analogs

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Popular Name: ethyl 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) 2.37 5.52 -15.6 0 5 0 58 277.301 4 ↓

Analogs

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Popular Name: 4-(1,3-benzodioxol-5-yl)-2-(3-methoxypropyl)thiazole 4-(1,3-benzodioxol-5-yl)-2-(3-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) 2.60 5.25 -8.54 0 4 0 41 277.345 5 ↓

Parameters Provided:

ring.id = 5919
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 = 5919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5919&filter.purchasability=annotated

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