UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(1-methylimidazol-2-yl)azepan-3-amine (3R)-N-(1-methylimidazol-2-yl)az…

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) 0.50 6.22 -90.06 4 4 2 48 196.298 2 ↓
Hi High (pH 8-9.5) 0.50 5.76 -44.61 3 4 1 46 195.29 2 ↓
Hi High (pH 8-9.5) 0.50 4.93 -25.66 3 4 1 43 195.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(1-methylimidazol-2-yl)azepan-3-amine (3S)-N-(1-methylimidazol-2-yl)az…

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) 0.50 6.31 -90.59 4 4 2 48 196.298 2 ↓
Hi High (pH 8-9.5) 0.50 5.84 -46.31 3 4 1 46 195.29 2 ↓
Hi High (pH 8-9.5) 0.50 5.08 -26.07 3 4 1 43 195.29 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(1-ethylimidazol-2-yl)azepan-3-amine (3R)-N-(1-ethylimidazol-2-yl)aze…

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) 0.88 7.12 -89.9 4 4 2 48 210.325 3 ↓
Hi High (pH 8-9.5) 0.88 6.66 -44.22 3 4 1 46 209.317 3 ↓
Hi High (pH 8-9.5) 0.88 5.83 -25.13 3 4 1 43 209.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(1-ethylimidazol-2-yl)azepan-3-amine (3S)-N-(1-ethylimidazol-2-yl)aze…

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) 0.88 7.21 -90.47 4 4 2 48 210.325 3 ↓
Hi High (pH 8-9.5) 0.88 5.99 -25.56 3 4 1 43 209.317 3 ↓
Hi High (pH 8-9.5) 0.88 6.74 -46.02 3 4 1 46 209.317 3 ↓

Parameters Provided:

ring.id = 395238
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 = 395238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=395238&filter.purchasability=annotated

Embed Link to Results