UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[1-[(2-methoxyphenyl)carbamoyl]-4-piperidyl]methyl]-N'-(oxoBLAHyl)oxamide N-[[1-[(2-methoxyphenyl)carbamoy…

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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) 2.26 7.63 -19.36 3 10 0 120 505.575 6 ↓

Analogs

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Popular Name: N'-[[1-[(2-methoxyphenyl)carbamoyl]-4-piperidyl]methyl]-N-[methyl(oxo)BLAHyl]oxamide N'-[[1-[(2-methoxyphenyl)carbamo…

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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) 2.58 8.16 -18.98 3 10 0 120 519.602 6 ↓

Analogs

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Popular Name: N-[[1-[(4-fluorophenyl)carbamoyl]-4-piperidyl]methyl]-N'-(oxoBLAHyl)oxamide N-[[1-[(4-fluorophenyl)carbamoyl…

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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) 2.42 8.3 -19.66 3 9 0 111 493.539 5 ↓
Ref Reference (pH 7) 3.19 6.2 -18.25 4 9 0 116 493.539 5 ↓
Hi High (pH 8-9.5) 3.19 6.98 -58.42 3 9 -1 119 492.531 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[[1-[(4-fluorophenyl)carbamoyl]-4-piperidyl]methyl]-N-[methyl(oxo)BLAHyl]oxamide N'-[[1-[(4-fluorophenyl)carbamoy…

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) 2.74 8.84 -19.7 3 9 0 111 507.566 5 ↓

Parameters Provided:

ring.id = 577699
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 = 577699 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=577699&filter.purchasability=annotated

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