UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-methyl-pyrrolidine-3-carboxamide (3S)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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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) 1.87 5.62 -43.01 3 3 1 46 245.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-methyl-pyrrolidine-3-carboxamide (3R)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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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) 1.87 5.51 -42.43 3 3 1 46 245.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-methyl-pyrrolidine-3-carboxamide (3S)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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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) 1.87 5.62 -42.52 3 3 1 46 245.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-methyl-pyrrolidine-3-carboxamide (3R)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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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) 1.87 5.51 -42.87 3 3 1 46 245.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-ethyl-pyrrolidine-3-carboxamide (3S)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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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) 2.20 6.04 -43.35 3 3 1 46 259.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-ethyl-pyrrolidine-3-carboxamide (3R)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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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) 2.20 6.11 -41.68 3 3 1 46 259.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-ethyl-pyrrolidine-3-carboxamide (3S)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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) 2.20 6.04 -43.02 3 3 1 46 259.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-ethyl-pyrrolidine-3-carboxamide (3R)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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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) 2.20 6.11 -42.77 3 3 1 46 259.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-propyl-pyrrolidine-3-carboxamide (3S)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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) 2.76 6.8 -43.72 3 3 1 46 273.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-propyl-pyrrolidine-3-carboxamide (3R)-N-[[(7R)-7-bicyclo[4.2.0]oc…

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) 2.76 6.89 -42.14 3 3 1 46 273.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-propyl-pyrrolidine-3-carboxamide (3S)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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) 2.76 6.8 -43.37 3 3 1 46 273.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-3-propyl-pyrrolidine-3-carboxamide (3R)-N-[[(7S)-7-bicyclo[4.2.0]oc…

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) 2.76 6.89 -43.19 3 3 1 46 273.4 5 ↓

Parameters Provided:

ring.id = 301785
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 = 301785 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=301785&filter.purchasability=annotated

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