UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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) 1.21 6.11 -82.72 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.21 3.58 -27.11 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1R,8S)-2,3,5,6,7,8-hexahydro…

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) 1.21 5.58 -82.31 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.21 3.01 -25.82 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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) 1.21 5.63 -82.17 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.21 3.07 -25.93 2 3 1 29 226.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5,6-dihydro-4H-1,3-thiazin-2-amine N-[(1S,8S)-2,3,5,6,7,8-hexahydro…

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) 1.21 5.7 -81.18 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.21 3.13 -26.72 2 3 1 29 226.369 2 ↓

Parameters Provided:

ring.id = 589539
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 = 589539 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=589539&filter.purchasability=annotated

Embed Link to Results