UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[(2S)-2-hydroxy-3-isopropoxy-propyl]piperazin-1-yl]ethylBLAHone 2-[4-[(2S)-2-hydroxy-3-isopropox…

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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) 1.33 6.49 -45.46 2 7 1 61 431.601 8 ↓
Mid Mid (pH 6-8) 1.33 4.17 -14.72 1 7 0 59 430.593 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(2R)-2-hydroxy-3-isopropoxy-propyl]piperazin-1-yl]ethylBLAHone 2-[4-[(2R)-2-hydroxy-3-isopropox…

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) 1.33 6.37 -45.82 2 7 1 61 431.601 8 ↓
Mid Mid (pH 6-8) 1.33 4.05 -14.74 1 7 0 59 430.593 8 ↓

Parameters Provided:

ring.id = 50174
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 = 50174 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=50174&filter.purchasability=annotated

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