UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(1-methylpyrazol-3-yl)thiazol-2-amine 4-(1-methylpyrazol-3-yl)thiazol-…

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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) 0.48 2.23 -10.36 2 4 0 57 180.236 1 ↓
Lo Low (pH 4.5-6) 0.48 2.52 -30.43 3 4 1 58 181.244 1 ↓

Analogs

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Popular Name: 4-(4-chloro-1-methyl-pyrazol-3-yl)thiazol-2-amine 4-(4-chloro-1-methyl-pyrazol-3-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) 1.08 2.9 -10.02 2 4 0 57 214.681 1 ↓
Lo Low (pH 4.5-6) 1.08 3.13 -27.53 3 4 1 58 215.689 1 ↓

Analogs

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Popular Name: 4-(1-ethylpyrazol-3-yl)thiazol-2-amine 4-(1-ethylpyrazol-3-yl)thiazol-2…

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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) 0.85 3.1 -10.14 2 4 0 57 194.263 2 ↓
Lo Low (pH 4.5-6) 0.85 3.39 -30.04 3 4 1 58 195.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chloro-1-ethyl-pyrazol-3-yl)thiazol-2-amine 4-(4-chloro-1-ethyl-pyrazol-3-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) 1.46 3.76 -9.81 2 4 0 57 228.708 2 ↓
Lo Low (pH 4.5-6) 1.46 3.99 -27.1 3 4 1 58 229.716 2 ↓

Parameters Provided:

ring.id = 254615
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 = 254615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=254615&filter.purchasability=annotated

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