UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36159066
36159066

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Popular Name: [[(2R)-3-benzyloxy-2-hydroxy-propyl]-cyclohexyl-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) 4.15 10.89 -56.41 3 6 1 80 468.643 9 ↓
Hi High (pH 8-9.5) 4.61 8.36 -55.21 2 6 0 83 467.635 9 ↓
Hi High (pH 8-9.5) 4.15 8.86 -16.89 2 6 0 78 467.635 9 ↓

Analogs

36159061
36159061

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Popular Name: [[(2S)-3-benzyloxy-2-hydroxy-propyl]-cyclohexyl-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) 4.15 10.56 -57.07 3 6 1 80 468.643 9 ↓
Hi High (pH 8-9.5) 4.61 8.03 -54.87 2 6 0 83 467.635 9 ↓
Hi High (pH 8-9.5) 4.15 8.77 -14.48 2 6 0 78 467.635 9 ↓

Parameters Provided:

ring.id = 77047
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 = 77047 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77047&filter.purchasability=annotated

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