UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9707503
9707503

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Popular Name: (2,4-dichlorophenyl)methyl-dimethyl-tert-butyl-BLAHdione (2,4-dichlorophenyl)methyl-dimet…

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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) 4.64 1.36 -8.53 0 8 0 77 449.342 3 ↓
Mid Mid (pH 6-8) 4.64 1.67 -39.41 1 8 1 78 450.35 3 ↓

Analogs

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Popular Name: (3,4-dichlorophenyl)methyl-dimethyl-tert-butyl-BLAHdione (3,4-dichlorophenyl)methyl-dimet…

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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) 4.64 1.32 -10.13 0 8 0 77 449.342 3 ↓
Mid Mid (pH 6-8) 4.64 1.76 -36.55 1 8 1 78 450.35 3 ↓

Analogs

9707501
9707501

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Popular Name: (2,6-dichlorophenyl)methyl-dimethyl-tert-butyl-BLAHdione (2,6-dichlorophenyl)methyl-dimet…

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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) 4.62 2.1 -8.62 0 8 0 77 449.342 3 ↓
Mid Mid (pH 6-8) 4.62 2.22 -24.21 1 8 1 78 450.35 3 ↓

Parameters Provided:

ring.id = 7895
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 = 7895 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7895&filter.purchasability=annotated

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