UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-[3-(4-methylphenoxy)propyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (2S)-N-[3-(4-methylphenoxy)propy…

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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) 2.68 7.87 -17.42 1 5 0 59 332.444 7 ↓

Analogs

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Popular Name: (2R)-N-[3-(4-methylphenoxy)propyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (2R)-N-[3-(4-methylphenoxy)propy…

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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) 2.68 7.36 -15.63 1 5 0 59 332.444 7 ↓

Analogs

37802515
37802515
37802516
37802516
37802517
37802517
37802518
37802518
37811067
37811067

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Popular Name: (2S,4R)-N-[3-(2-ethylphenoxy)propyl]-4-hydroxy-N-methyl-pyrrolidine-2-carboxamide (2S,4R)-N-[3-(2-ethylphenoxy)pro…

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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) 1.74 4.32 -40.02 3 5 1 66 307.414 7 ↓
Hi High (pH 8-9.5) 1.74 3.04 -11.58 2 5 0 62 306.406 7 ↓

Analogs

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Popular Name: S-[(2S)-2-methyl-3-[(2S)-2-[3-(3-nitrophenoxy)propylcarbamoyl]pyrrolidin-1-yl]-3-oxo-propyl] S-[(2S)-2-methyl-3-[(2S)-2-[3-(3…

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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) 2.57 9.75 -25.75 1 9 0 122 437.518 11 ↓

Parameters Provided:

ring.id = 54880
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 = 54880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=54880&filter.purchasability=annotated

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