UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36159022
36159022

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Popular Name: [[(2R)-3-benzyloxy-2-hydroxy-propyl]-cyclopropyl-amino]methylBLAHone [[(2R)-3-benzyloxy-2-hydroxy-pro…

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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) 2.61 9.47 -53.93 3 6 1 80 426.562 9 ↓
Hi High (pH 8-9.5) 3.07 6.67 -51.42 2 6 0 83 425.554 9 ↓
Hi High (pH 8-9.5) 2.61 7.35 -15.3 2 6 0 78 425.554 9 ↓

Analogs

36159017
36159017

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Popular Name: [[(2S)-3-benzyloxy-2-hydroxy-propyl]-cyclopropyl-amino]methylBLAHone [[(2S)-3-benzyloxy-2-hydroxy-pro…

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) 2.61 9.7 -52.33 3 6 1 80 426.562 9 ↓
Hi High (pH 8-9.5) 3.07 6.67 -54.06 2 6 0 83 425.554 9 ↓
Hi High (pH 8-9.5) 2.61 7.51 -15.66 2 6 0 78 425.554 9 ↓

Parameters Provided:

ring.id = 77013
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 = 77013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77013&filter.purchasability=annotated

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