UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[[4-[4-[(E)-3-(4-fluoro-2-methyl-phenyl)allyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro (2R)-2-[[4-[4-[(E)-3-(4-fluoro-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) 5.14 15.12 -94.63 2 9 2 91 509.582 8 ↓
Hi High (pH 8-9.5) 5.14 11.78 -22.61 0 9 0 89 507.566 8 ↓
Mid Mid (pH 6-8) 5.14 12.88 -42.22 1 9 1 90 508.574 8 ↓

Analogs

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Popular Name: (2R)-2-[[4-[4-[(E)-3-(4-chlorophenyl)allyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidaz (2R)-2-[[4-[4-[(E)-3-(4-chloroph…

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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) 5.45 14.93 -92.55 2 9 2 91 512.01 8 ↓
Hi High (pH 8-9.5) 5.45 11.59 -21.89 0 9 0 89 509.994 8 ↓
Mid Mid (pH 6-8) 5.45 13.83 -63.91 1 9 1 90 511.002 8 ↓

Analogs

34086755
34086755
34086760
34086760
34086761
34086761
34086762
34086762
34086764
34086764

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Popular Name: (2R)-2-[[4-[4-[(E)-3-(3-chlorophenyl)allyl]piperazin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidaz (2R)-2-[[4-[4-[(E)-3-(3-chloroph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.43 14.96 -91.78 2 9 2 91 512.01 8 ↓
Hi High (pH 8-9.5) 5.43 11.62 -21.48 0 9 0 89 509.994 8 ↓
Mid Mid (pH 6-8) 5.43 12.72 -40.9 1 9 1 90 511.002 8 ↓

Parameters Provided:

ring.id = 13824
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 = 13824 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13824&filter.purchasability=annotated

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