UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-chlorophenoxy)ethyl]-1-cyano-cyclopentanecarboxamide N-[2-(4-chlorophenoxy)ethyl]-1-c…

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) 3.38 6.42 -7.91 1 4 0 62 292.766 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-[(1S)-1-methyl-2-phenoxy-ethyl]cyclopentanecarboxamide 1-cyano-N-[(1S)-1-methyl-2-pheno…

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) 3.03 6.78 -8.09 1 4 0 62 272.348 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-[(1R)-1-methyl-2-phenoxy-ethyl]cyclopentanecarboxamide 1-cyano-N-[(1R)-1-methyl-2-pheno…

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) 3.03 6.79 -7.05 1 4 0 62 272.348 5 ↓

Analogs

37799303
37799303

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-bromophenoxy)ethyl]-1-cyano-cyclopentanecarboxamide N-[2-(4-bromophenoxy)ethyl]-1-cy…

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) 3.51 6.52 -7.88 1 4 0 62 337.217 5 ↓

Analogs

40089136
40089136
27716005
27716005

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-[2-(3-fluorophenoxy)ethyl]-N-methyl-cyclopentanecarboxamide 1-amino-N-[2-(3-fluorophenoxy)et…

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) 2.37 5.83 -53.81 3 4 1 57 281.351 5 ↓
Mid Mid (pH 6-8) 2.37 5.72 -12.79 2 4 0 56 280.343 5 ↓

Analogs

56825659
56825659
31521691
31521691
22480052
22480052
4870283
4870283

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]cyclopentanecarboxamide 1-amino-N-methyl-N-[2-(3-methylp…

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) 2.65 6.44 -51.81 3 4 1 57 277.388 5 ↓
Mid Mid (pH 6-8) 2.65 6.33 -11.49 2 4 0 56 276.38 5 ↓

Parameters Provided:

ring.id = 79151
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 = 79151 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79151&filter.purchasability=annotated

Embed Link to Results