UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-ethylsulfonylpiperazin-1-yl)-8-nitro-isoquinoline 5-(4-ethylsulfonylpiperazin-1-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) 1.66 5.85 -16.67 0 8 0 99 350.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-[(1R)-1-methylpropyl]piperazin-1-yl]isoquinolin-8-amine 5-[4-[(1R)-1-methylpropyl]pipera…

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) 2.64 7.94 -82.28 4 4 2 48 286.423 3 ↓
Hi High (pH 8-9.5) 2.64 5.63 -4.69 2 4 0 45 284.407 3 ↓
Mid Mid (pH 6-8) 2.64 7.47 -35.83 3 4 1 47 285.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-[(1S)-1-methylpropyl]piperazin-1-yl]isoquinolin-8-amine 5-[4-[(1S)-1-methylpropyl]pipera…

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) 2.64 7.96 -82.3 4 4 2 48 286.423 3 ↓
Hi High (pH 8-9.5) 2.64 5.68 -4.69 2 4 0 45 284.407 3 ↓
Mid Mid (pH 6-8) 2.64 7.49 -35.89 3 4 1 47 285.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isobutylpiperazin-1-yl)isoquinolin-8-amine 5-(4-isobutylpiperazin-1-yl)isoq…

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) 2.55 8.46 -79.55 4 4 2 48 286.423 3 ↓
Hi High (pH 8-9.5) 2.55 6.09 -4.82 2 4 0 45 284.407 3 ↓
Mid Mid (pH 6-8) 2.55 8.01 -38.35 3 4 1 47 285.415 3 ↓

Parameters Provided:

ring.id = 102880
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 = 102880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102880&filter.purchasability=annotated

Embed Link to Results