UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: allyl allyl

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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) 1.87 6.62 -57.05 3 6 1 89 320.394 7 ↓
Hi High (pH 8-9.5) 1.87 4.74 -20.81 2 6 0 84 319.386 7 ↓
Mid Mid (pH 6-8) 2.32 4.21 -43.49 2 6 0 92 319.386 7 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 1.96 6.76 -57.31 3 6 1 89 322.41 6 ↓
Hi High (pH 8-9.5) 1.96 5.46 -11.65 2 6 0 84 321.402 6 ↓
Mid Mid (pH 6-8) 2.42 4.35 -44.02 2 6 0 92 321.402 6 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(5,6-dimethyl-4-oxo-1H-thieno[2,3-d]pyrimidin-2-yl)methyl]amino]acetic 2-[cyclopropyl-[(5,6-dimethyl-4-…

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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) -0.05 7.8 -44.82 2 6 0 90 307.375 5 ↓
Hi High (pH 8-9.5) 0.41 5.17 -54.96 1 6 -1 93 306.367 5 ↓
Hi High (pH 8-9.5) -0.05 5.75 -47.9 1 6 -1 89 306.367 5 ↓

Parameters Provided:

ring.id = 74828
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 = 74828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74828&filter.purchasability=annotated

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