UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [4-(4-methylpiperazine-1-carbonyl)phenyl]methylBLAHone [4-(4-methylpiperazine-1-carbony…

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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) 2.65 12.06 -51.85 1 7 1 64 402.478 3 ↓
Mid Mid (pH 6-8) 2.65 9.65 -16.18 0 7 0 63 401.47 3 ↓

Analogs

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Popular Name: [4-(4-propylpiperazine-1-carbonyl)phenyl]methylBLAHone [4-(4-propylpiperazine-1-carbony…

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) 3.53 13.36 -51.03 1 7 1 64 430.532 5 ↓
Mid Mid (pH 6-8) 3.53 11.04 -15.9 0 7 0 63 429.524 5 ↓

Parameters Provided:

ring.id = 83990
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 = 83990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=83990&filter.purchasability=annotated

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