UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15936309
15936309
15936310
15936310

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Popular Name: [3-(4-ethylpiperazin-1-yl)-3-oxo-propyl]BLAHone [3-(4-ethylpiperazin-1-yl)-3-oxo…

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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) 2.08 7.65 -16.8 0 7 0 63 353.426 4 ↓
Mid Mid (pH 6-8) 2.08 9.87 -50.09 1 7 1 64 354.434 4 ↓

Analogs

15936310
15936310
15935587
15935587

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Popular Name: [3-oxo-3-(4-propylpiperazin-1-yl)propyl]BLAHone [3-oxo-3-(4-propylpiperazin-1-yl…

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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 8.4 -16.69 0 7 0 63 367.453 5 ↓
Mid Mid (pH 6-8) 2.59 10.6 -50.65 1 7 1 64 368.461 5 ↓

Analogs

15936309
15936309
15935587
15935587

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Popular Name: [3-(4-methylpiperazin-1-yl)-3-oxo-propyl]BLAHone [3-(4-methylpiperazin-1-yl)-3-ox…

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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) 1.71 6.85 -16.96 0 7 0 63 339.399 3 ↓
Mid Mid (pH 6-8) 1.71 9.2 -51.43 1 7 1 64 340.407 3 ↓

Parameters Provided:

ring.id = 254149
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 = 254149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=254149&filter.purchasability=annotated

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