UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1-allyl-2-hydroxy-indol-3-yl)azocarbonylmethyl]-4-fluoro-benzamide N-[(1-allyl-2-hydroxy-indol-3-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) 2.32 6.71 -13.56 2 7 0 93 380.379 6 ↓

Analogs

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Popular Name: 2-fluoro-N-[(2-hydroxy-1-isopropyl-indol-3-yl)azocarbonylmethyl]benzamide 2-fluoro-N-[(2-hydroxy-1-isoprop…

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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) 2.36 6.68 -17.2 2 7 0 93 382.395 5 ↓

Analogs

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Popular Name: 2-hydroxy-N-[(2-hydroxy-1-isopropyl-indol-3-yl)azocarbonylmethyl]benzamide 2-hydroxy-N-[(2-hydroxy-1-isopro…

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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) 2.73 5.14 -16.06 3 8 0 113 380.404 5 ↓
Ref Reference (pH 7) 2.73 5.02 -20.67 3 8 0 113 380.404 5 ↓
Hi High (pH 8-9.5) 2.74 6.15 -60.57 2 8 -1 116 379.396 5 ↓

Analogs

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Popular Name: N-[2-[(N'Z)-N'-(1-allyl-2-oxo-indolin-3-ylidene)hydrazino]-2-oxo-ethyl]-2-methoxy-benzamide N-[2-[(N'Z)-N'-(1-allyl-2-oxo-in…

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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) 2.71 7.2 -16.89 2 8 0 102 392.415 7 ↓

Parameters Provided:

ring.id = 1798
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 = 1798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1798&filter.purchasability=annotated

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