UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

53313731
53313731
53313734
53313734
53313738
53313738
53313741
53313741
57290665
57290665

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Popular Name: (3R)-N-[2-(2-chlorophenyl)ethyl]-5-oxo-1-(2-thienylmethyl)pyrrolidine-3-carboxamide (3R)-N-[2-(2-chlorophenyl)ethyl]…

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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) 3.00 8.51 -13.73 1 4 0 49 362.882 6 ↓

Analogs

53313731
53313731
53313734
53313734
53313738
53313738
53313741
53313741
57290665
57290665

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(2-chlorophenyl)ethyl]-5-oxo-1-(2-thienylmethyl)pyrrolidine-3-carboxamide (3S)-N-[2-(2-chlorophenyl)ethyl]…

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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) 3.00 8.51 -15.46 1 4 0 49 362.882 6 ↓

Analogs

7135780
7135780
18105623
18105623

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Popular Name: (3R)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1-(2-thienylmethyl)pyrrolidine-3-carboxamide (3R)-5-oxo-N-[2-(4-sulfamoylphen…

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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) 1.07 3.05 -22.09 3 7 0 110 407.517 7 ↓

Analogs

7135780
7135780
18105623
18105623

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1-(2-thienylmethyl)pyrrolidine-3-carboxamide (3S)-5-oxo-N-[2-(4-sulfamoylphen…

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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) 1.07 3.06 -23.33 3 7 0 110 407.517 7 ↓

Analogs

44979793
44979793
44979796
44979796

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Popular Name: methyl methyl

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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) 2.22 9.3 -16.16 1 6 0 76 386.473 8 ↓

Analogs

44979793
44979793
44979796
44979796

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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) 2.22 9.3 -16.58 1 6 0 76 386.473 8 ↓

Parameters Provided:

ring.id = 604254
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 = 604254 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=604254&filter.purchasability=annotated

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