UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 1.57 8.87 -64.3 3 8 1 103 368.417 8 ↓
Mid Mid (pH 6-8) 1.67 -0.78 -50.2 2 8 1 101 368.417 8 ↓
Mid Mid (pH 6-8) 1.57 8.9 -64.32 3 8 1 103 368.417 8 ↓

Analogs

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Popular Name: 4-[1-[2-(1H-imidazol-4-yl)ethylamino]ethylidene]-2-phenyl-5-propyl-pyrazol-3-one 4-[1-[2-(1H-imidazol-4-yl)ethyla…

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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) 2.59 9.71 -59.45 3 6 1 77 338.435 7 ↓
Mid Mid (pH 6-8) 3.29 -1.47 -39.52 2 6 1 75 338.435 7 ↓
Mid Mid (pH 6-8) 2.59 9.22 -22.26 2 6 0 76 337.427 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 1.73 8.94 -62.59 3 8 1 103 386.407 8 ↓
Mid Mid (pH 6-8) 1.84 -0.03 -51.48 2 8 1 101 386.407 8 ↓
Mid Mid (pH 6-8) 1.73 8.97 -62.57 3 8 1 103 386.407 8 ↓

Parameters Provided:

ring.id = 248732
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 = 248732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=248732&filter.purchasability=annotated

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