UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-chlorophenyl)-2-(2-cyclohexen-1-ylethylamino)ethanol (1S)-1-(4-chlorophenyl)-2-(2-cyc…

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) 3.62 7.43 -46.2 3 2 1 37 280.819 6 ↓
Hi High (pH 8-9.5) 3.62 6.1 -3.32 2 2 0 32 279.811 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-chlorophenyl)-2-(2-cyclohexen-1-ylethylamino)ethanol (1R)-1-(4-chlorophenyl)-2-(2-cyc…

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) 3.62 7.51 -46.14 3 2 1 37 280.819 6 ↓
Hi High (pH 8-9.5) 3.62 6.1 -3.49 2 2 0 32 279.811 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-cyclohexen-1-ylethylamino)-1-(2-fluorophenyl)ethanol (1S)-2-(2-cyclohexen-1-ylethylam…

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) 3.05 7 -40.56 3 2 1 37 264.364 6 ↓
Hi High (pH 8-9.5) 3.05 5.68 -4.79 2 2 0 32 263.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-cyclohexen-1-ylethylamino)-1-(2-fluorophenyl)ethanol (1R)-2-(2-cyclohexen-1-ylethylam…

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) 3.05 7.07 -40.87 3 2 1 37 264.364 6 ↓
Hi High (pH 8-9.5) 3.05 5.65 -4.42 2 2 0 32 263.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-cyclohexen-1-ylethyl)-1-(2-methoxyphenyl)propan-2-amine (2S)-N-(2-cyclohexen-1-ylethyl)-…

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) 4.62 9.93 -36.43 2 2 1 26 274.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-cyclohexen-1-ylethyl)-1-(2-methoxyphenyl)propan-2-amine (2R)-N-(2-cyclohexen-1-ylethyl)-…

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) 4.62 10.45 -31.72 2 2 1 26 274.428 7 ↓

Parameters Provided:

ring.id = 75139
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 = 75139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=75139&filter.purchasability=annotated

Embed Link to Results