UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(8-chloro-2-quinolyl)methyl]-N-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]methanamine N-[(8-chloro-2-quinolyl)methyl]-…

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) 2.98 8.05 -37.02 1 3 1 21 304.845 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(8-chloro-2-quinolyl)methyl]-N-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]methanamine N-[(8-chloro-2-quinolyl)methyl]-…

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) 2.98 8.43 -39.58 1 3 1 21 304.845 4 ↓

Analogs

42455776
42455776
42455777
42455777

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-N-(2-quinolylmethyl)ethanamine N-[[(3R)-1-methylpyrrolidin-3-yl…

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) 2.73 8.33 -36.26 1 3 1 21 284.427 5 ↓
Mid Mid (pH 6-8) 2.73 9.06 -77.02 2 3 2 22 285.435 5 ↓
Lo Low (pH 4.5-6) 2.73 9.72 -99.06 2 3 2 22 285.435 5 ↓

Analogs

42455776
42455776
42455777
42455777

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-N-(2-quinolylmethyl)ethanamine N-[[(3S)-1-methylpyrrolidin-3-yl…

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) 2.73 8.7 -39.82 1 3 1 21 284.427 5 ↓
Mid Mid (pH 6-8) 2.73 8.64 -77.95 2 3 2 22 285.435 5 ↓
Lo Low (pH 4.5-6) 2.73 10.78 -101.72 2 3 2 22 285.435 5 ↓

Parameters Provided:

ring.id = 159333
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 = 159333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=159333&filter.purchasability=annotated

Embed Link to Results