UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15019511
15019511

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Popular Name: N-[(1R)-1-[5-[2-(4-chloro-3-nitro-phenyl)-2-oxo-ethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methyl- N-[(1R)-1-[5-[2-(4-chloro-3-nitr…

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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) 3.73 10.92 -18.12 1 10 0 136 491.957 10 ↓

Analogs

15019511
15019511

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Popular Name: N-[(1S)-1-[5-[2-(4-chloro-3-nitro-phenyl)-2-oxo-ethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methyl- N-[(1S)-1-[5-[2-(4-chloro-3-nitr…

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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) 3.73 11.12 -18.36 1 10 0 136 491.957 10 ↓

Analogs

32579257
32579257

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Popular Name: N-[[5-[2-(4-methoxy-3-nitro-phenyl)-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2- N-[[5-[2-(4-methoxy-3-nitro-phen…

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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) 1.42 8.41 -23.16 1 11 0 145 431.43 9 ↓

Analogs

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Popular Name: N-[[5-[2-(4-methoxy-2,5-dimethyl-phenyl)-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]fur N-[[5-[2-(4-methoxy-2,5-dimethyl…

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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) 2.29 8.38 -14.58 1 8 0 99 414.487 8 ↓

Parameters Provided:

ring.id = 1447
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 = 1447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1447&filter.purchasability=annotated

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