UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylthiazol-4-yl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanami (1R)-1-(2,5-dimethylthiazol-4-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) 2.34 7.76 -92.34 3 3 2 34 295.496 4 ↓
Hi High (pH 8-9.5) 2.34 6.94 -34.19 2 3 1 29 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylthiazol-4-yl)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]ethanami (1S)-1-(2,5-dimethylthiazol-4-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) 2.34 8.06 -91.86 3 3 2 34 295.496 4 ↓
Hi High (pH 8-9.5) 2.34 6.83 -33.5 2 3 1 29 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(2-methylthiazol-4-yl)methanamine N-[[(1R,5S)-8-methyl-8-azabicycl…

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) 1.56 6.44 -93.54 3 3 2 34 267.442 4 ↓
Hi High (pH 8-9.5) 1.56 5.1 -37.74 2 3 1 29 266.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(2-methylthiazol-4-yl)ethanamine (1R)-N-[[(1R,5S)-8-methyl-8-azab…

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) 2.12 7.13 -90.72 3 3 2 34 281.469 4 ↓
Hi High (pH 8-9.5) 2.12 6.32 -32.61 2 3 1 29 280.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1-(2-methylthiazol-4-yl)ethanamine (1S)-N-[[(1R,5S)-8-methyl-8-azab…

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) 2.12 6.98 -89.4 3 3 2 34 281.469 4 ↓
Hi High (pH 8-9.5) 2.12 6.15 -32.99 2 3 1 29 280.461 4 ↓

Parameters Provided:

ring.id = 585747
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 = 585747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=585747&filter.purchasability=annotated

Embed Link to Results