UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-methyl-N-[(3-methyl-2-thienyl)methyl]pyrrolidine-2-carboxamide (2S)-1-(4-fluorophenyl)sulfonyl-…

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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) 2.83 7.42 -10.75 0 5 0 58 396.509 5 ↓

Analogs

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Popular Name: (2R)-1-(4-fluorophenyl)sulfonyl-N-methyl-N-[(3-methyl-2-thienyl)methyl]pyrrolidine-2-carboxamide (2R)-1-(4-fluorophenyl)sulfonyl-…

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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) 2.83 8.4 -20.72 0 5 0 58 396.509 5 ↓

Analogs

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Popular Name: (2S)-N-(2-thenyl)-1-tosyl-pyrrolidine-2-carboxamide (2S)-N-(2-thenyl)-1-tosyl-pyrrol…

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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) 2.49 -5.82 -18.16 1 5 0 66 364.492 5 ↓

Analogs

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Popular Name: (2R)-N-(2-thenyl)-1-tosyl-pyrrolidine-2-carboxamide (2R)-N-(2-thenyl)-1-tosyl-pyrrol…

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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) 2.49 6.72 -18.1 1 5 0 66 364.492 5 ↓

Analogs

33748721
33748721
700451
700451
700464
700464

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Popular Name: (2S)-1-(4-methoxyphenyl)sulfonyl-N-(2-thenyl)pyrrolidine-2-carboxamide (2S)-1-(4-methoxyphenyl)sulfonyl…

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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) 2.10 4.7 -18.56 1 6 0 76 380.491 6 ↓

Analogs

33748721
33748721
34854155
34854155
700451
700451
700464
700464

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Popular Name: (2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-thenyl)pyrrolidine-2-carboxamide (2R)-1-(4-methoxyphenyl)sulfonyl…

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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) 2.10 5.34 -18.21 1 6 0 76 380.491 6 ↓

Analogs

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Popular Name: (2R)-1-(4-chlorophenyl)sulfonyl-N-(2-thenyl)pyrrolidine-2-carboxamide (2R)-1-(4-chlorophenyl)sulfonyl-…

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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) 2.72 -5.44 -16.42 1 5 0 66 384.91 5 ↓

Analogs

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Popular Name: (2S)-1-(4-chlorophenyl)sulfonyl-N-(2-thenyl)pyrrolidine-2-carboxamide (2S)-1-(4-chlorophenyl)sulfonyl-…

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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) 2.72 -6.29 -16.6 1 5 0 66 384.91 5 ↓

Parameters Provided:

ring.id = 39427
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 = 39427 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39427&filter.purchasability=annotated

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