UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-[1-(m-tolyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide (3S)-1-[1-(m-tolyl)cyclopentanec…

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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) 2.40 5.52 -15.73 2 4 0 63 300.402 3 ↓

Analogs

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Popular Name: (3R)-1-[1-(m-tolyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide (3R)-1-[1-(m-tolyl)cyclopentanec…

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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) 2.40 6.16 -16.87 2 4 0 63 300.402 3 ↓

Analogs

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Popular Name: (3S)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide (3S)-1-[1-(3-chlorophenyl)cyclop…

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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) 2.63 5.38 -13.89 2 4 0 63 320.82 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxamide (3R)-1-[1-(3-chlorophenyl)cyclop…

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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) 2.63 6.04 -15.95 2 4 0 63 320.82 3 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-N-ethyl-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide (2S,4S)-4-amino-N-ethyl-1-[1-(4-…

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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) 1.26 5.05 -67.42 4 6 1 86 360.478 5 ↓
Hi High (pH 8-9.5) 1.26 4.76 -15.38 3 6 0 85 359.47 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-amino-N-ethyl-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide (2S,4R)-4-amino-N-ethyl-1-[1-(4-…

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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) 1.26 5.33 -65.85 4 6 1 86 360.478 5 ↓
Hi High (pH 8-9.5) 1.26 5.04 -15.74 3 6 0 85 359.47 5 ↓

Parameters Provided:

ring.id = 377420
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 = 377420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=377420&filter.purchasability=annotated

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