UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-phenylbutyl)cyclopropanecarboxamide N-(4-phenylbutyl)cyclopropanecar…

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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) 2.88 -0.59 -8.87 1 2 0 29 217.312 6 ↓

Analogs

34926390
34926390
34926391
34926391
34926392
34926392
34926393
34926393

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl(4-phenylbutyl)carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[methyl(4-phenylbutyl)…

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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) 2.61 10.05 -54.79 0 4 -1 60 274.34 7 ↓
Lo Low (pH 4.5-6) 2.61 8.12 -15.86 1 4 0 58 275.348 7 ↓

Analogs

34926390
34926390
34926391
34926391
34926392
34926392
34926393
34926393

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[methyl(4-phenylbutyl)carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[methyl(4-phenylbutyl)…

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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) 2.61 10.13 -50.43 0 4 -1 60 274.34 7 ↓
Lo Low (pH 4.5-6) 2.61 8.14 -10.58 1 4 0 58 275.348 7 ↓

Analogs

34926390
34926390
34926391
34926391
34926392
34926392
34926393
34926393

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[methyl(4-phenylbutyl)carbamoyl]cyclopropanecarboxylic (1R,2R)-2-[methyl(4-phenylbutyl)…

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) 2.61 10.14 -50.45 0 4 -1 60 274.34 7 ↓
Lo Low (pH 4.5-6) 2.61 8.14 -10.68 1 4 0 58 275.348 7 ↓

Analogs

34926390
34926390
34926391
34926391
34926392
34926392
34926393
34926393

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[methyl(4-phenylbutyl)carbamoyl]cyclopropanecarboxylic (1R,2S)-2-[methyl(4-phenylbutyl)…

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) 2.61 10.04 -56.08 0 4 -1 60 274.34 7 ↓
Lo Low (pH 4.5-6) 2.61 8.09 -15.6 1 4 0 58 275.348 7 ↓

Parameters Provided:

ring.id = 55394
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 = 55394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55394&filter.purchasability=annotated

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