UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]benzothiophen-5-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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) 4.92 8.79 -4.36 1 1 0 12 241.359 2 ↓
Lo Low (pH 4.5-6) 4.92 9.18 -36.84 2 1 1 17 242.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]benzothiophen-5-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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) 4.92 8.37 -4.04 1 1 0 12 241.359 2 ↓
Lo Low (pH 4.5-6) 4.92 8.95 -40.57 2 1 1 17 242.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]benzothiophen-5-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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) 4.92 8.59 -4.12 1 1 0 12 241.359 2 ↓
Lo Low (pH 4.5-6) 4.92 9.07 -37.51 2 1 1 17 242.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]benzothiophen-5-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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) 4.92 8.47 -3.99 1 1 0 12 241.359 2 ↓
Lo Low (pH 4.5-6) 4.92 8.9 -39.99 2 1 1 17 242.367 2 ↓

Parameters Provided:

ring.id = 556207
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 = 556207 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=556207&filter.purchasability=annotated

Embed Link to Results