UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-quinuclidin-3-amine (3R)-3-(aminomethyl)-N-(cyclopro…

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) 1.12 1.93 -41.22 3 3 1 34 238.399 5 ↓
Mid Mid (pH 6-8) 1.12 3.67 -116.23 4 3 2 35 239.407 5 ↓
Mid Mid (pH 6-8) 1.12 4.35 -107.01 4 3 2 35 239.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-quinuclidin-3-amine (3S)-3-(aminomethyl)-N-(cyclopro…

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) 1.12 2.5 -46.08 3 3 1 34 238.399 5 ↓
Mid Mid (pH 6-8) 1.12 4.03 -118.74 4 3 2 35 239.407 5 ↓
Mid Mid (pH 6-8) 1.12 4.93 -111.89 4 3 2 35 239.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(cyclopropylmethylamino)quinuclidin-3-yl]methanol [(3S)-3-(cyclopropylmethylamino)…

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) 1.06 2.21 -34.61 3 3 1 37 211.329 4 ↓
Mid Mid (pH 6-8) 1.06 3.42 -98.52 4 3 2 41 212.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(cyclopropylmethylamino)quinuclidin-3-yl]methanol [(3R)-3-(cyclopropylmethylamino)…

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) 1.06 2.39 -32.71 3 3 1 37 211.329 4 ↓
Mid Mid (pH 6-8) 1.06 3.42 -98.89 4 3 2 41 212.337 4 ↓

Parameters Provided:

ring.id = 324958
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 = 324958 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324958&filter.purchasability=annotated

Embed Link to Results