UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017561
35017561

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Popular Name: (2Z,9R)-8-acetyl-9-(benzyloxymethyl)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-7,9-dihydro (2Z,9R)-8-acetyl-9-(benzyloxymet…

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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) 1.41 5.16 -16.42 2 9 0 117 480.496 7 ↓
Mid Mid (pH 6-8) 1.41 5.77 -57.1 1 9 -1 120 479.488 7 ↓
Lo Low (pH 4.5-6) 1.41 6.92 -43.81 3 9 1 119 481.504 7 ↓

Analogs

35017560
35017560

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Popular Name: (2Z,9S)-8-acetyl-9-(benzyloxymethyl)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-7,9-dihydro (2Z,9S)-8-acetyl-9-(benzyloxymet…

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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) 1.41 5.12 -16.53 2 9 0 117 480.496 7 ↓
Mid Mid (pH 6-8) 1.41 5.74 -55.94 1 9 -1 120 479.488 7 ↓
Lo Low (pH 4.5-6) 1.41 6.94 -44.56 3 9 1 119 481.504 7 ↓

Parameters Provided:

ring.id = 15015
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 = 15015 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15015&filter.purchasability=annotated

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